3-benzyl-5-ethyl-3-(4-methylcyclohexyl)nonanoic acid

C25H40O2 — CID 121349071

IUPAC3-benzyl-5-ethyl-3-(4-methylcyclohexyl)nonanoic acid
SMILESCCCCC(CC)CC(CC(=O)O)(Cc1ccccc1)C1CCC(C)CC1
InChIInChI=1S/C25H40O2/c1-4-6-10-21(5-2)17-25(19-24(26)27,18-22-11-8-7-9-12-22)23-15-13-20(3)14-16-23/h7-9,11-12,20-21,23H,4-6,10,13-19H2,1-3H3,(H,26,27)
InChIKeyXGSGHAAQYIFGCR-UHFFFAOYSA-N
MW372.59 g/mol
LogP7.12
Rot. Bonds11

About 3-benzyl-5-ethyl-3-(4-methylcyclohexyl)nonanoic acid

3-benzyl-5-ethyl-3-(4-methylcyclohexyl)nonanoic acid (PubChem CID 121349071) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is 3-benzyl-5-ethyl-3-(4-methylcyclohexyl)nonanoic acid.

Molecular Properties

Compound Name3-benzyl-5-ethyl-3-(4-methylcyclohexyl)nonanoic acid
PubChem CID121349071
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name3-benzyl-5-ethyl-3-(4-methylcyclohexyl)nonanoic acid
SMILESCCCCC(CC)CC(CC(=O)O)(Cc1ccccc1)C1CCC(C)CC1
InChIInChI=1S/C25H40O2/c1-4-6-10-21(5-2)17-25(19-24(26)27,18-22-11-8-7-9-12-22)23-15-13-20(3)14-16-23/h7-9,11-12,20-21,23H,4-6,10,13-19H2,1-3H3,(H,26,27)
InChIKeyXGSGHAAQYIFGCR-UHFFFAOYSA-N
XLogP7.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-benzyl-5-ethylnonan-3-ol
CID 79007570
2-(aminomethyl)-2-cyclopropyl-4-ethyloctanoic acid
CID 106489741
2-benzyl-2-(2-ethylhexyl)hexanedioic acid;2,2-bis(8-methylnonyl)hexanedioic acid
CID 67739535
2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-3-phenylpropyl)butanedioic acid
CID 22289416
3-(1H-benzimidazol-2-yl)-5-ethyl-3-sulfanylcarbonylnonanoic acid
CID 88707986
bis(2-ethylhexyl)tin(2+);2,2-dibenzylhexanedioate
CID 21188288
2-ethylhexyl 2-hydroxy-3-phenylpropanoate
CID 56974943
methyl 2-(aminomethyl)-2-cyclopropyl-4-ethyloctanoate
CID 106489566
2-(2-ethylhexyl)-3-methylidene-2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
CID 22289292
5,5-bis(2-ethylhexyl)nonanedioic acid
CID 141156273
3-(aminomethyl)-5-ethyl-3-phenylnonan-2-ol
CID 66432776
ethyl 2-cyclopropyl-3-(2-ethylhexoxy)-2-(methylamino)propanoate
CID 63919547

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-ethyl-3-(4-methylcyclohexyl)nonanoic acid?
The IUPAC name of 3-benzyl-5-ethyl-3-(4-methylcyclohexyl)nonanoic acid (CID 121349071) is 3-benzyl-5-ethyl-3-(4-methylcyclohexyl)nonanoic acid.
What is the SMILES notation for 3-benzyl-5-ethyl-3-(4-methylcyclohexyl)nonanoic acid?
The canonical SMILES for 3-benzyl-5-ethyl-3-(4-methylcyclohexyl)nonanoic acid is CCCCC(CC)CC(CC(=O)O)(Cc1ccccc1)C1CCC(C)CC1.
What is the InChIKey of 3-benzyl-5-ethyl-3-(4-methylcyclohexyl)nonanoic acid?
The InChIKey is XGSGHAAQYIFGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O2/c1-4-6-10-21(5-2)17-25(19-24(26)27,18-22-11-8-7-9-12-22)23-15-13-20(3)14-16-23/h7-9,11-12,20-21,23H,4-6,10,13-19H2,1-3H3,(H,26,27).
What are the key properties of 3-benzyl-5-ethyl-3-(4-methylcyclohexyl)nonanoic acid?
3-benzyl-5-ethyl-3-(4-methylcyclohexyl)nonanoic acid has a molecular weight of 372.59 g/mol, XLogP of 7.12, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-ethyl-3-(4-methylcyclohexyl)nonanoic acid is sourced from PubChem (CID 121349071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).