4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-1,4-dipropylcyclohexane-1-carboxylic acid

C31H54F2O2 — CID 54521024

IUPAC4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-1,4-dipropylcyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(C2CCC(CCC3(CCC)CCC(CCC)(C(=O)O)C(F)C3F)CC2)CC1
InChIInChI=1S/C31H54F2O2/c1-4-7-8-23-9-13-25(14-10-23)26-15-11-24(12-16-26)17-20-30(18-5-2)21-22-31(19-6-3,29(34)35)28(33)27(30)32/h23-28H,4-22H2,1-3H3,(H,34,35)
InChIKeyYPVBKVXGEMYSSJ-UHFFFAOYSA-N
MW496.77 g/mol
LogP9.70
Rot. Bonds12

About 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-1,4-dipropylcyclohexane-1-carboxylic acid

4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-1,4-dipropylcyclohexane-1-carboxylic acid (PubChem CID 54521024) has the molecular formula C31H54F2O2 and a molecular weight of 496.77 g/mol. Its IUPAC name is 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-1,4-dipropylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-1,4-dipropylcyclohexane-1-carboxylic acid
PubChem CID54521024
Molecular FormulaC31H54F2O2
Molecular Weight496.77 g/mol
Exact Mass496.41
IUPAC Name4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-1,4-dipropylcyclohexane-1-carboxylic acid
SMILESCCCCC1CCC(C2CCC(CCC3(CCC)CCC(CCC)(C(=O)O)C(F)C3F)CC2)CC1
InChIInChI=1S/C31H54F2O2/c1-4-7-8-23-9-13-25(14-10-23)26-15-11-24(12-16-26)17-20-30(18-5-2)21-22-31(19-6-3,29(34)35)28(33)27(30)32/h23-28H,4-22H2,1-3H3,(H,34,35)
InChIKeyYPVBKVXGEMYSSJ-UHFFFAOYSA-N
XLogP9.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.77
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-1,4-dipropylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-1,4-dipropylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-1,4-dipropylcyclohexane-1-carboxylic acid (CID 54521024) is 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-1,4-dipropylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-1,4-dipropylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-1,4-dipropylcyclohexane-1-carboxylic acid is CCCCC1CCC(C2CCC(CCC3(CCC)CCC(CCC)(C(=O)O)C(F)C3F)CC2)CC1.
What is the InChIKey of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-1,4-dipropylcyclohexane-1-carboxylic acid?
The InChIKey is YPVBKVXGEMYSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54F2O2/c1-4-7-8-23-9-13-25(14-10-23)26-15-11-24(12-16-26)17-20-30(18-5-2)21-22-31(19-6-3,29(34)35)28(33)27(30)32/h23-28H,4-22H2,1-3H3,(H,34,35).
What are the key properties of 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-1,4-dipropylcyclohexane-1-carboxylic acid?
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-1,4-dipropylcyclohexane-1-carboxylic acid has a molecular weight of 496.77 g/mol, XLogP of 9.70, 12 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]ethyl]-2,3-difluoro-1,4-dipropylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 54521024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).