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

C35H56O2 — CID 57164054

IUPAC4-(4-pentylcyclohexyl)-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid
SMILESCCCCCC1CCC(C2CCC(C(=O)O)(c3ccc(CCC4CCC(CCC)CC4)cc3)CC2)CC1
InChIInChI=1S/C35H56O2/c1-3-5-6-8-28-15-19-31(20-16-28)32-23-25-35(26-24-32,34(36)37)33-21-17-30(18-22-33)14-13-29-11-9-27(7-4-2)10-12-29/h17-18,21-22,27-29,31-32H,3-16,19-20,23-26H2,1-2H3,(H,36,37)
InChIKeyCRACANUOGCEXRE-UHFFFAOYSA-N
MW508.83 g/mol
LogP10.12
Rot. Bonds12

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

4-(4-pentylcyclohexyl)-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid (PubChem CID 57164054) has the molecular formula C35H56O2 and a molecular weight of 508.83 g/mol. Its IUPAC name is 4-(4-pentylcyclohexyl)-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-pentylcyclohexyl)-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid
PubChem CID57164054
Molecular FormulaC35H56O2
Molecular Weight508.83 g/mol
Exact Mass508.43
IUPAC Name4-(4-pentylcyclohexyl)-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid
SMILESCCCCCC1CCC(C2CCC(C(=O)O)(c3ccc(CCC4CCC(CCC)CC4)cc3)CC2)CC1
InChIInChI=1S/C35H56O2/c1-3-5-6-8-28-15-19-31(20-16-28)32-23-25-35(26-24-32,34(36)37)33-21-17-30(18-22-33)14-13-29-11-9-27(7-4-2)10-12-29/h17-18,21-22,27-29,31-32H,3-16,19-20,23-26H2,1-2H3,(H,36,37)
InChIKeyCRACANUOGCEXRE-UHFFFAOYSA-N
XLogP10.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(4-pentylcyclohexyl)-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1-[2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
CID 57259397
4-butyl-1-(4-propylphenyl)cyclohexane-1-carboxylic acid
CID 56979424
1-(4-fluorophenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
CID 57221369
4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
CID 153328423
1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
CID 88636319
1-[4-[2-(3,4-difluorophenyl)ethyl]phenyl]-4-propylcyclohexane-1-carboxylic acid
CID 67939995
2-[4-(4-propylcyclohexyl)cyclohexyl]ethylbenzene
CID 22157204
[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl] acetate
CID 54119401
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 57165971
1-chloro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54560708
4-(4-butylcyclohexyl)-1-phenylcyclohexan-1-ol
CID 141296456

Frequently Asked Questions

What is the IUPAC name of 4-(4-pentylcyclohexyl)-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4-pentylcyclohexyl)-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid (CID 57164054) is 4-(4-pentylcyclohexyl)-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4-pentylcyclohexyl)-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4-pentylcyclohexyl)-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid is CCCCCC1CCC(C2CCC(C(=O)O)(c3ccc(CCC4CCC(CCC)CC4)cc3)CC2)CC1.
What is the InChIKey of 4-(4-pentylcyclohexyl)-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is CRACANUOGCEXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O2/c1-3-5-6-8-28-15-19-31(20-16-28)32-23-25-35(26-24-32,34(36)37)33-21-17-30(18-22-33)14-13-29-11-9-27(7-4-2)10-12-29/h17-18,21-22,27-29,31-32H,3-16,19-20,23-26H2,1-2H3,(H,36,37).
What are the key properties of 4-(4-pentylcyclohexyl)-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid?
4-(4-pentylcyclohexyl)-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 508.83 g/mol, XLogP of 10.12, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pentylcyclohexyl)-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 57164054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).