2-(4-pentylcyclohexyl)-3-(4-propylphenyl)benzoic acid

C27H36O2 — CID 67854018

IUPAC2-(4-pentylcyclohexyl)-3-(4-propylphenyl)benzoic acid
SMILESCCCCCC1CCC(c2c(C(=O)O)cccc2-c2ccc(CCC)cc2)CC1
InChIInChI=1S/C27H36O2/c1-3-5-6-9-21-14-18-23(19-15-21)26-24(10-7-11-25(26)27(28)29)22-16-12-20(8-4-2)13-17-22/h7,10-13,16-17,21,23H,3-6,8-9,14-15,18-19H2,1-2H3,(H,28,29)
InChIKeyBPHOFQNCINJOFQ-UHFFFAOYSA-N
MW392.58 g/mol
LogP7.86
Rot. Bonds9

About 2-(4-pentylcyclohexyl)-3-(4-propylphenyl)benzoic acid

2-(4-pentylcyclohexyl)-3-(4-propylphenyl)benzoic acid (PubChem CID 67854018) has the molecular formula C27H36O2 and a molecular weight of 392.58 g/mol. Its IUPAC name is 2-(4-pentylcyclohexyl)-3-(4-propylphenyl)benzoic acid.

Molecular Properties

Compound Name2-(4-pentylcyclohexyl)-3-(4-propylphenyl)benzoic acid
PubChem CID67854018
Molecular FormulaC27H36O2
Molecular Weight392.58 g/mol
Exact Mass392.27
IUPAC Name2-(4-pentylcyclohexyl)-3-(4-propylphenyl)benzoic acid
SMILESCCCCCC1CCC(c2c(C(=O)O)cccc2-c2ccc(CCC)cc2)CC1
InChIInChI=1S/C27H36O2/c1-3-5-6-9-21-14-18-23(19-15-21)26-24(10-7-11-25(26)27(28)29)22-16-12-20(8-4-2)13-17-22/h7,10-13,16-17,21,23H,3-6,8-9,14-15,18-19H2,1-2H3,(H,28,29)
InChIKeyBPHOFQNCINJOFQ-UHFFFAOYSA-N
XLogP7.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 57.86
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

3-(4-cyanophenyl)-2-(4-propylcyclohexyl)benzoic acid
CID 21058882
2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 129065275
1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20538985
1-(4-hexylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20539374
3-phenyl-2-(4-propylphenyl)benzoic acid
CID 175832931
2-(4-octylphenyl)benzoic acid
CID 23035037
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
2-fluoro-4-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-3-(3,4,5-trifluorophenyl)benzoic acid
CID 18410852
1-ethyl-4-[2-(4-pentylcyclohexyl)phenyl]benzene
CID 154421706
4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
CID 153328423
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid
CID 141265956

Frequently Asked Questions

What is the IUPAC name of 2-(4-pentylcyclohexyl)-3-(4-propylphenyl)benzoic acid?
The IUPAC name of 2-(4-pentylcyclohexyl)-3-(4-propylphenyl)benzoic acid (CID 67854018) is 2-(4-pentylcyclohexyl)-3-(4-propylphenyl)benzoic acid.
What is the SMILES notation for 2-(4-pentylcyclohexyl)-3-(4-propylphenyl)benzoic acid?
The canonical SMILES for 2-(4-pentylcyclohexyl)-3-(4-propylphenyl)benzoic acid is CCCCCC1CCC(c2c(C(=O)O)cccc2-c2ccc(CCC)cc2)CC1.
What is the InChIKey of 2-(4-pentylcyclohexyl)-3-(4-propylphenyl)benzoic acid?
The InChIKey is BPHOFQNCINJOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O2/c1-3-5-6-9-21-14-18-23(19-15-21)26-24(10-7-11-25(26)27(28)29)22-16-12-20(8-4-2)13-17-22/h7,10-13,16-17,21,23H,3-6,8-9,14-15,18-19H2,1-2H3,(H,28,29).
What are the key properties of 2-(4-pentylcyclohexyl)-3-(4-propylphenyl)benzoic acid?
2-(4-pentylcyclohexyl)-3-(4-propylphenyl)benzoic acid has a molecular weight of 392.58 g/mol, XLogP of 7.86, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pentylcyclohexyl)-3-(4-propylphenyl)benzoic acid is sourced from PubChem (CID 67854018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).