Chemical ID: 7511427

CCCCCCCCCC(=O)N1CCCC1C(=O)O
Chemical ID:
7511427
Name [?]:
1-decanoylpyrrolidine-2-carboxylic acid
SMILES [?]:
CCCCCCCCCC(=O)N1CCCC1C(=O)O
InChi [?]:
InChI=1/C15H27NO3/c1-2-3-4-5-6-7-8-11-14(17)16-12-9-10-13(16)15(18)19/h13H,2-12H2,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,5,6,7,8,14,15,9,13,16,10,17,12,11,18,19/E:(18,19)/rA:19cCCCCCCCCCCONCCCCCOO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;d10;s10;s12;s13;s14;s12s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H27NO3
All Atoms:46
Heavy Atoms:19
Chiral Atoms:None
ZAP Information [?]
Total:9.75654
Area:514.927
Solvation:-3.11664
Coulombic:-43.746
Bond Count [?]
All:19
Single:17
Double:2
Rotors:10
Chiral:None
Rigid Segments:None
Chemical Properties
Molecular Weight:None
H-Bond Donors:None
H-Bond Acceptors:None
XLogP:4.08
LogP (Chemaxon):None

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue
CCCCCCCCCC(=O)N1CCCC1C(=O)O PUBCHEM 2831885 PUBCHEM_IUPAC_TRADITIONAL_NAME 1-caprylproline
PUBCHEM_IUPAC_SYSTEMATIC_NAME 1-decanoylpyrrolidine-2-carboxylic acid
PUBCHEM_IUPAC_OPENEYE_NAME 1-decanoylpyrrolidine-2-carboxylic acid
PUBCHEM_IUPAC_NAME 1-decanoylpyrrolidine-2-carboxylic acid
PUBCHEM_IUPAC_CAS_NAME 1-(1-oxodecyl)-2-pyrrolidinecarboxylic acid

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue
CCCCCCCCCC(=O)N1CCCC1C(=O)O CHEMBRIDGE 5173542 Hacc 3
Hdon 1
ID 5173542
RB 7
Supplier ChemBridge
clogP 3.860000000000000e+000
logSw -4.462000000000000e+000
tPSA 5.761000000000000e+001
PUBCHEM 2831885 PUBCHEM_ATOM_DEF_STEREO_COUNT 0
PUBCHEM_ATOM_UDEF_STEREO_COUNT 1
PUBCHEM_BONDANNOTATIONS 5 14 3
PUBCHEM_BOND_DEF_STEREO_COUNT 0
PUBCHEM_BOND_UDEF_STEREO_COUNT 0
PUBCHEM_CACTVS_COMPLEXITY 291
PUBCHEM_CACTVS_HBOND_ACCEPTOR 3
PUBCHEM_CACTVS_HBOND_DONOR 1
PUBCHEM_CACTVS_ROTATABLE_BOND 9
PUBCHEM_CACTVS_SUBSKEYS AAADceByMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAACAAACCjBgAQCCAMAAgAIAAGQGAAAAAAAAAAAAAGIAAACABIAgCAEQAAEBgCQAAGYmYKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
PUBCHEM_CACTVS_TAUTO_COUNT 1
PUBCHEM_CACTVS_TPSA 57.6
PUBCHEM_COMPONENT_COUNT 1
PUBCHEM_COMPOUND_CANONICALIZED 1
PUBCHEM_COMPOUND_CID 2831885
PUBCHEM_COORDINATE_TYPE 1 5 255
PUBCHEM_EXACT_MASS 269.199094
PUBCHEM_HEAVY_ATOM_COUNT 19
PUBCHEM_ISOTOPIC_ATOM_COUNT 0
PUBCHEM_MOLECULAR_FORMULA C15H27NO3
PUBCHEM_MOLECULAR_WEIGHT 269.37978
PUBCHEM_MONOISOTOPIC_WEIGHT 269.199094
PUBCHEM_NIST_INCHI InChI=1S/C15H27NO3/c1-2-3-4-5-6-7-8-11-14(17)16-12-9-10-13(16)15(18)19/h13H,2-12H2,1H3,(H,18,19)
PUBCHEM_NIST_INCHIKEY XJCKRPACPPFSJT-UHFFFAOYSA-N
PUBCHEM_OPENEYE_CAN_SMILES CCCCCCCCCC(=O)N1CCCC1C(=O)O
PUBCHEM_OPENEYE_ISO_SMILES CCCCCCCCCC(=O)N1CCCC1C(=O)O
PUBCHEM_TOTAL_CHARGE 0
PUBCHEM_XLOGP3 4.2