4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid

C26H40O2 — CID 153328423

IUPAC4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
SMILESCCCCCC1CCC(C2CCC(CCc3ccc(C(=O)O)cc3)CC2)CC1
InChIInChI=1S/C26H40O2/c1-2-3-4-5-20-8-14-23(15-9-20)24-16-10-21(11-17-24)6-7-22-12-18-25(19-13-22)26(27)28/h12-13,18-21,23-24H,2-11,14-17H2,1H3,(H,27,28)
InChIKeyYBKIVNVVLCURHV-UHFFFAOYSA-N
MW384.60 g/mol
LogP7.51
Rot. Bonds9

About 4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid

4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid (PubChem CID 153328423) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is 4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
PubChem CID153328423
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
SMILESCCCCCC1CCC(C2CCC(CCc3ccc(C(=O)O)cc3)CC2)CC1
InChIInChI=1S/C26H40O2/c1-2-3-4-5-20-8-14-23(15-9-20)24-16-10-21(11-17-24)6-7-22-12-18-25(19-13-22)26(27)28/h12-13,18-21,23-24H,2-11,14-17H2,1H3,(H,27,28)
InChIKeyYBKIVNVVLCURHV-UHFFFAOYSA-N
XLogP7.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate
CID 54119401
propyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate
CID 18604103
ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 57323154
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-[4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenyl]octan-1-one
CID 18650542
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1-chloro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54560708
4-(4-pentylcyclohexyl)-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid
CID 57164054
1-butoxy-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54140175
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729
4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid
CID 141265956
(2R,3R)-2,3-dimethyl-2,3-bis[[4-[4-(4-pentylcyclohexyl)butyl]benzoyl]oxy]butanedioic acid
CID 67826026

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid (CID 153328423) is 4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid is CCCCCC1CCC(C2CCC(CCc3ccc(C(=O)O)cc3)CC2)CC1.
What is the InChIKey of 4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid?
The InChIKey is YBKIVNVVLCURHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O2/c1-2-3-4-5-20-8-14-23(15-9-20)24-16-10-21(11-17-24)6-7-22-12-18-25(19-13-22)26(27)28/h12-13,18-21,23-24H,2-11,14-17H2,1H3,(H,27,28).
What are the key properties of 4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid?
4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid has a molecular weight of 384.60 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid is sourced from PubChem (CID 153328423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).