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

C31H54F2O2 — CID 19776162

IUPAC4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(C2CCC(C(C)C(CC)C3(CCC)CCC(C(=O)O)C(F)C3F)CC2)CC1
InChIInChI=1S/C31H54F2O2/c1-5-8-9-22-10-12-24(13-11-22)25-16-14-23(15-17-25)21(4)27(7-3)31(19-6-2)20-18-26(30(34)35)28(32)29(31)33/h21-29H,5-20H2,1-4H3,(H,34,35)
InChIKeyJLSKMULWKPEPDV-UHFFFAOYSA-N
MW496.77 g/mol
LogP9.41
Rot. Bonds11

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

4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylic acid (PubChem CID 19776162) has the molecular formula C31H54F2O2 and a molecular weight of 496.77 g/mol. Its IUPAC name is 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylic acid
PubChem CID19776162
Molecular FormulaC31H54F2O2
Molecular Weight496.77 g/mol
Exact Mass496.41
IUPAC Name4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(C2CCC(C(C)C(CC)C3(CCC)CCC(C(=O)O)C(F)C3F)CC2)CC1
InChIInChI=1S/C31H54F2O2/c1-5-8-9-22-10-12-24(13-11-22)25-16-14-23(15-17-25)21(4)27(7-3)31(19-6-2)20-18-26(30(34)35)28(32)29(31)33/h21-29H,5-20H2,1-4H3,(H,34,35)
InChIKeyJLSKMULWKPEPDV-UHFFFAOYSA-N
XLogP9.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.77
LogP ≤ 59.41
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]-2,3-difluoro-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylic acid (CID 19776162) is 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylic acid is CCCCC1CCC(C2CCC(C(C)C(CC)C3(CCC)CCC(C(=O)O)C(F)C3F)CC2)CC1.
What is the InChIKey of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is JLSKMULWKPEPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54F2O2/c1-5-8-9-22-10-12-24(13-11-22)25-16-14-23(15-17-25)21(4)27(7-3)31(19-6-2)20-18-26(30(34)35)28(32)29(31)33/h21-29H,5-20H2,1-4H3,(H,34,35).
What are the key properties of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylic acid?
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]pentan-3-yl]-2,3-difluoro-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 496.77 g/mol, XLogP of 9.41, 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]-2,3-difluoro-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 19776162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).