Chemical ID: 4949266

CCCCCCC(C)C(CC)(C(=O)OCC)C(=O)OCC
Chemical ID:
4949266
Name [?]:
diethyl 2-ethyl-2-(1-methylheptyl)propanedioate
SMILES [?]:
CCCCCCC(C)C(CC)(C(=O)OCC)C(=O)OCC
InChi [?]:
InChI=1/C17H32O4/c1-6-10-11-12-13-14(5)17(7-2,15(18)20-8-3)16(19)21-9-4/h14H,6-13H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,11,16,21,8,2,10,15,20,3,4,5,6,7,12,17,9,13,18,14,19/E:(3,4)(8,9)(15,16)(18,19)(20,21)/rA:21cCCCCCCCCCCCCOOCCCOOCC/rB:s1;s2;s3;s4;s5;s6;s7;s7;s9;s10;s9;d12;s12;s14;s15;s9;d17;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H32O4
All Atoms:21
Heavy Atoms:21
Chiral Atoms:1
ZAP Information [?]
Total:11.8262
Area:552.746
Solvation:-1.99241
Coulombic:-40.4153
Bond Count [?]
All:20
Single:18
Double:2
Rotors:13
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:300.434
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:6.6
LogP (Chemaxon):4.77

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

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