4-[1-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid

C31H55FO2 — CID 54328128

IUPAC4-[1-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(C2CCC(CCC(CC)C3(CCC)CCC(C(=O)O)C(F)C3)CC2)CC1
InChIInChI=1S/C31H55FO2/c1-4-7-8-23-9-14-25(15-10-23)26-16-11-24(12-17-26)13-18-27(6-3)31(20-5-2)21-19-28(30(33)34)29(32)22-31/h23-29H,4-22H2,1-3H3,(H,33,34)
InChIKeySWKFJNCLGPYOJK-UHFFFAOYSA-N
MW478.78 g/mol
LogP9.61
Rot. Bonds12

About 4-[1-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid

4-[1-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid (PubChem CID 54328128) has the molecular formula C31H55FO2 and a molecular weight of 478.78 g/mol. Its IUPAC name is 4-[1-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid
PubChem CID54328128
Molecular FormulaC31H55FO2
Molecular Weight478.78 g/mol
Exact Mass478.42
IUPAC Name4-[1-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(C2CCC(CCC(CC)C3(CCC)CCC(C(=O)O)C(F)C3)CC2)CC1
InChIInChI=1S/C31H55FO2/c1-4-7-8-23-9-14-25(15-10-23)26-16-11-24(12-17-26)13-18-27(6-3)31(20-5-2)21-19-28(30(33)34)29(32)22-31/h23-29H,4-22H2,1-3H3,(H,33,34)
InChIKeySWKFJNCLGPYOJK-UHFFFAOYSA-N
XLogP9.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.78
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-[1-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid (CID 54328128) is 4-[1-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid is CCCCC1CCC(C2CCC(CCC(CC)C3(CCC)CCC(C(=O)O)C(F)C3)CC2)CC1.
What is the InChIKey of 4-[1-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is SWKFJNCLGPYOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55FO2/c1-4-7-8-23-9-14-25(15-10-23)26-16-11-24(12-17-26)13-18-27(6-3)31(20-5-2)21-19-28(30(33)34)29(32)22-31/h23-29H,4-22H2,1-3H3,(H,33,34).
What are the key properties of 4-[1-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid?
4-[1-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 478.78 g/mol, XLogP of 9.61, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 54328128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).