1-[3-fluoro-4-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]hexyl]-4-propylcyclohexane-1-carboxylic acid

C32H57FO2 — CID 57078464

IUPAC1-[3-fluoro-4-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]hexyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C2CCC(CCC(C)C(F)CCC3(C(=O)O)CCC(CCC)CC3)CC2)CC1
InChIInChI=1S/C32H57FO2/c1-4-6-25-10-14-28(15-11-25)29-16-12-27(13-17-29)9-8-24(3)30(33)20-23-32(31(34)35)21-18-26(7-5-2)19-22-32/h24-30H,4-23H2,1-3H3,(H,34,35)
InChIKeyFKGZCMZMGZYJKD-UHFFFAOYSA-N
MW492.80 g/mol
LogP10.00
Rot. Bonds13

About 1-[3-fluoro-4-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]hexyl]-4-propylcyclohexane-1-carboxylic acid

1-[3-fluoro-4-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]hexyl]-4-propylcyclohexane-1-carboxylic acid (PubChem CID 57078464) has the molecular formula C32H57FO2 and a molecular weight of 492.80 g/mol. Its IUPAC name is 1-[3-fluoro-4-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]hexyl]-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-fluoro-4-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]hexyl]-4-propylcyclohexane-1-carboxylic acid
PubChem CID57078464
Molecular FormulaC32H57FO2
Molecular Weight492.80 g/mol
Exact Mass492.43
IUPAC Name1-[3-fluoro-4-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]hexyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C2CCC(CCC(C)C(F)CCC3(C(=O)O)CCC(CCC)CC3)CC2)CC1
InChIInChI=1S/C32H57FO2/c1-4-6-25-10-14-28(15-11-25)29-16-12-27(13-17-29)9-8-24(3)30(33)20-23-32(31(34)35)21-18-26(7-5-2)19-22-32/h24-30H,4-23H2,1-3H3,(H,34,35)
InChIKeyFKGZCMZMGZYJKD-UHFFFAOYSA-N
XLogP10.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.80
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]hexyl]-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-fluoro-4-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]hexyl]-4-propylcyclohexane-1-carboxylic acid (CID 57078464) is 1-[3-fluoro-4-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]hexyl]-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-fluoro-4-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]hexyl]-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-fluoro-4-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]hexyl]-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(C2CCC(CCC(C)C(F)CCC3(C(=O)O)CCC(CCC)CC3)CC2)CC1.
What is the InChIKey of 1-[3-fluoro-4-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]hexyl]-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is FKGZCMZMGZYJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57FO2/c1-4-6-25-10-14-28(15-11-25)29-16-12-27(13-17-29)9-8-24(3)30(33)20-23-32(31(34)35)21-18-26(7-5-2)19-22-32/h24-30H,4-23H2,1-3H3,(H,34,35).
What are the key properties of 1-[3-fluoro-4-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]hexyl]-4-propylcyclohexane-1-carboxylic acid?
1-[3-fluoro-4-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]hexyl]-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 492.80 g/mol, XLogP of 10.00, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-methyl-6-[4-(4-propylcyclohexyl)cyclohexyl]hexyl]-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 57078464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).