2-(2-phenylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylic acid

C26H40O2 — CID 53426464

IUPAC2-(2-phenylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylic acid
SMILESCCCC1CCC(CCC2CCC(C(=O)O)C(CCc3ccccc3)C2)CC1
InChIInChI=1S/C26H40O2/c1-2-6-20-9-11-22(12-10-20)13-14-23-16-18-25(26(27)28)24(19-23)17-15-21-7-4-3-5-8-21/h3-5,7-8,20,22-25H,2,6,9-19H2,1H3,(H,27,28)
InChIKeyDWLKBOPMFWQYDI-UHFFFAOYSA-N
MW384.60 g/mol
LogP7.12
Rot. Bonds9

About 2-(2-phenylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylic acid

2-(2-phenylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylic acid (PubChem CID 53426464) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is 2-(2-phenylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-phenylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylic acid
PubChem CID53426464
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name2-(2-phenylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylic acid
SMILESCCCC1CCC(CCC2CCC(C(=O)O)C(CCc3ccccc3)C2)CC1
InChIInChI=1S/C26H40O2/c1-2-6-20-9-11-22(12-10-20)13-14-23-16-18-25(26(27)28)24(19-23)17-15-21-7-4-3-5-8-21/h3-5,7-8,20,22-25H,2,6,9-19H2,1H3,(H,27,28)
InChIKeyDWLKBOPMFWQYDI-UHFFFAOYSA-N
XLogP7.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2-phenylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylic acid (CID 53426464) is 2-(2-phenylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2-phenylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2-phenylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylic acid is CCCC1CCC(CCC2CCC(C(=O)O)C(CCc3ccccc3)C2)CC1.
What is the InChIKey of 2-(2-phenylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is DWLKBOPMFWQYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O2/c1-2-6-20-9-11-22(12-10-20)13-14-23-16-18-25(26(27)28)24(19-23)17-15-21-7-4-3-5-8-21/h3-5,7-8,20,22-25H,2,6,9-19H2,1H3,(H,27,28).
What are the key properties of 2-(2-phenylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylic acid?
2-(2-phenylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 384.60 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 53426464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).