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

C31H55FO2 — CID 19776160

IUPAC4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(C2CCC(C(C)C(CC)C3(CCC)CCC(C(=O)O)C(F)C3)CC2)CC1
InChIInChI=1S/C31H55FO2/c1-5-8-9-23-10-12-25(13-11-23)26-16-14-24(15-17-26)22(4)28(7-3)31(19-6-2)20-18-27(30(33)34)29(32)21-31/h22-29H,5-21H2,1-4H3,(H,33,34)
InChIKeyFYLOFOADDXVIGO-UHFFFAOYSA-N
MW478.78 g/mol
LogP9.46
Rot. Bonds11

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

4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid (PubChem CID 19776160) has the molecular formula C31H55FO2 and a molecular weight of 478.78 g/mol. Its IUPAC name is 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid
PubChem CID19776160
Molecular FormulaC31H55FO2
Molecular Weight478.78 g/mol
Exact Mass478.42
IUPAC Name4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(C2CCC(C(C)C(CC)C3(CCC)CCC(C(=O)O)C(F)C3)CC2)CC1
InChIInChI=1S/C31H55FO2/c1-5-8-9-23-10-12-25(13-11-23)26-16-14-24(15-17-26)22(4)28(7-3)31(19-6-2)20-18-27(30(33)34)29(32)21-31/h22-29H,5-21H2,1-4H3,(H,33,34)
InChIKeyFYLOFOADDXVIGO-UHFFFAOYSA-N
XLogP9.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.78
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid (CID 19776160) is 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid is CCCCC1CCC(C2CCC(C(C)C(CC)C3(CCC)CCC(C(=O)O)C(F)C3)CC2)CC1.
What is the InChIKey of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is FYLOFOADDXVIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55FO2/c1-5-8-9-23-10-12-25(13-11-23)26-16-14-24(15-17-26)22(4)28(7-3)31(19-6-2)20-18-27(30(33)34)29(32)21-31/h22-29H,5-21H2,1-4H3,(H,33,34).
What are the key properties of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid?
4-[2-[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 9.46, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2-fluoro-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 19776160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).