4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid

C26H40O2 — CID 141265956

IUPAC4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid
SMILESCCCCCC1CCC(CCc2ccc(C3CCC(C(=O)O)CC3)cc2)CC1
InChIInChI=1S/C26H40O2/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)24-16-18-25(19-17-24)26(27)28/h12-15,20-21,24-25H,2-11,16-19H2,1H3,(H,27,28)
InChIKeyNETMMDCPQHEZDT-UHFFFAOYSA-N
MW384.60 g/mol
LogP7.36
Rot. Bonds9

About 4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid

4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid (PubChem CID 141265956) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is 4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid
PubChem CID141265956
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid
SMILESCCCCCC1CCC(CCc2ccc(C3CCC(C(=O)O)CC3)cc2)CC1
InChIInChI=1S/C26H40O2/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)24-16-18-25(19-17-24)26(27)28/h12-15,20-21,24-25H,2-11,16-19H2,1H3,(H,27,28)
InChIKeyNETMMDCPQHEZDT-UHFFFAOYSA-N
XLogP7.36
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 ≤ 57.36
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

1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-(4-hexylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20539374
1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20538985
ethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate
CID 138529185

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid (CID 141265956) is 4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid is CCCCCC1CCC(CCc2ccc(C3CCC(C(=O)O)CC3)cc2)CC1.
What is the InChIKey of 4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is NETMMDCPQHEZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O2/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)24-16-18-25(19-17-24)26(27)28/h12-15,20-21,24-25H,2-11,16-19H2,1H3,(H,27,28).
What are the key properties of 4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid?
4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 384.60 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141265956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).