Chemical ID: 5605489

CCCCCCCCCC(=O)N1CCCC1C(=O)[O-]
Chemical ID:
5605489
Name [?]:
1-decanoylpyrrolidine-2-carboxylate
SMILES [?]:
CCCCCCCCCC(=O)N1CCCC1C(=O)[O-]
InChi [?]:
None
InChi Info:
None

Chemical Details

Atom Count
Formula:C15H26NO3-
All Atoms:19
Heavy Atoms:19
Chiral Atoms:1
ZAP Information [?]
Total:-33.487
Area:514.388
Solvation:-46.3467
Coulombic:-11.7739
Bond Count [?]
All:19
Single:17
Double:2
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:268.372
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.6
LogP (Chemaxon):2.93

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue
CCCCCCCCCC(=O)N1CCCC1C(=O)[O-] PUBCHEM 3479526 PUBCHEM_IUPAC_TRADITIONAL_NAME 1-caprylpyrrolidine-2-carboxylate
PUBCHEM_IUPAC_SYSTEMATIC_NAME 1-decanoylpyrrolidine-2-carboxylate
PUBCHEM_IUPAC_OPENEYE_NAME 1-decanoylpyrrolidine-2-carboxylate
PUBCHEM_IUPAC_NAME 1-decanoylpyrrolidine-2-carboxylate
PUBCHEM_IUPAC_CAS_NAME 1-(1-oxodecyl)-2-pyrrolidinecarboxylate

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-] NANOSYN NS0688 Library P
NS_ID NS0688
Plate 7
Well F02
CHEMDIV ZINC02023354 CHEMDIV_ID ZINC02023354
ZINC02023358 CHEMDIV_ID ZINC02023358
PUBCHEM 3479526 PUBCHEM_ATOM_DEF_STEREO_COUNT 0
PUBCHEM_ATOM_UDEF_STEREO_COUNT 1
PUBCHEM_BONDANNOTATIONS 5 15 3
PUBCHEM_BOND_DEF_STEREO_COUNT 0
PUBCHEM_BOND_UDEF_STEREO_COUNT 0
PUBCHEM_CACTVS_COMPLEXITY 286
PUBCHEM_CACTVS_HBOND_ACCEPTOR 3
PUBCHEM_CACTVS_HBOND_DONOR 0
PUBCHEM_CACTVS_ROTATABLE_BOND 8
PUBCHEM_CACTVS_SUBSKEYS AAADceByMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACCjBgAQCCAMAAAAIAAGQGAAAAAAAAAAAAAGIAAACABIAgCAEAAAEBgCQAAGYmYKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
PUBCHEM_CACTVS_TAUTO_COUNT 1
PUBCHEM_CACTVS_TPSA 60.4
PUBCHEM_COMPONENT_COUNT 1
PUBCHEM_COMPOUND_CANONICALIZED 1
PUBCHEM_COMPOUND_CID 3479526
PUBCHEM_EXACT_MASS 268.191269
PUBCHEM_HEAVY_ATOM_COUNT 19
PUBCHEM_ISOTOPIC_ATOM_COUNT 0
PUBCHEM_MOLECULAR_FORMULA C15H26NO3-
PUBCHEM_MOLECULAR_WEIGHT 268.37184
PUBCHEM_MONOISOTOPIC_WEIGHT 268.191269
PUBCHEM_NIST_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)/p-1/fC15H26NO3/q-1
PUBCHEM_OPENEYE_CAN_SMILES CCCCCCCCCC(=O)N1CCCC1C(=O)[O-]
PUBCHEM_OPENEYE_ISO_SMILES CCCCCCCCCC(=O)N1CCCC1C(=O)[O-]
PUBCHEM_TOTAL_CHARGE -1