2-[4-[4-[2-(4-chlorophenyl)ethyl]cyclohexyl]cyclohexyl]but-2-enoic acid

C24H33ClO2 — CID 67649057

IUPAC2-[4-[4-[2-(4-chlorophenyl)ethyl]cyclohexyl]cyclohexyl]but-2-enoic acid
SMILESCC=C(C(=O)O)C1CCC(C2CCC(CCc3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C24H33ClO2/c1-2-23(24(26)27)21-13-11-20(12-14-21)19-9-5-17(6-10-19)3-4-18-7-15-22(25)16-8-18/h2,7-8,15-17,19-21H,3-6,9-14H2,1H3,(H,26,27)
InChIKeyKKAQBRJGJREBAJ-UHFFFAOYSA-N
MW388.98 g/mol
LogP6.92
Rot. Bonds6

About 2-[4-[4-[2-(4-chlorophenyl)ethyl]cyclohexyl]cyclohexyl]but-2-enoic acid

2-[4-[4-[2-(4-chlorophenyl)ethyl]cyclohexyl]cyclohexyl]but-2-enoic acid (PubChem CID 67649057) has the molecular formula C24H33ClO2 and a molecular weight of 388.98 g/mol. Its IUPAC name is 2-[4-[4-[2-(4-chlorophenyl)ethyl]cyclohexyl]cyclohexyl]but-2-enoic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(4-chlorophenyl)ethyl]cyclohexyl]cyclohexyl]but-2-enoic acid
PubChem CID67649057
Molecular FormulaC24H33ClO2
Molecular Weight388.98 g/mol
Exact Mass388.22
IUPAC Name2-[4-[4-[2-(4-chlorophenyl)ethyl]cyclohexyl]cyclohexyl]but-2-enoic acid
SMILESCC=C(C(=O)O)C1CCC(C2CCC(CCc3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C24H33ClO2/c1-2-23(24(26)27)21-13-11-20(12-14-21)19-9-5-17(6-10-19)3-4-18-7-15-22(25)16-8-18/h2,7-8,15-17,19-21H,3-6,9-14H2,1H3,(H,26,27)
InChIKeyKKAQBRJGJREBAJ-UHFFFAOYSA-N
XLogP6.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.98
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(4-chlorophenyl)ethyl]cyclohexyl]cyclohexyl]but-2-enoic acid?
The IUPAC name of 2-[4-[4-[2-(4-chlorophenyl)ethyl]cyclohexyl]cyclohexyl]but-2-enoic acid (CID 67649057) is 2-[4-[4-[2-(4-chlorophenyl)ethyl]cyclohexyl]cyclohexyl]but-2-enoic acid.
What is the SMILES notation for 2-[4-[4-[2-(4-chlorophenyl)ethyl]cyclohexyl]cyclohexyl]but-2-enoic acid?
The canonical SMILES for 2-[4-[4-[2-(4-chlorophenyl)ethyl]cyclohexyl]cyclohexyl]but-2-enoic acid is CC=C(C(=O)O)C1CCC(C2CCC(CCc3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of 2-[4-[4-[2-(4-chlorophenyl)ethyl]cyclohexyl]cyclohexyl]but-2-enoic acid?
The InChIKey is KKAQBRJGJREBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClO2/c1-2-23(24(26)27)21-13-11-20(12-14-21)19-9-5-17(6-10-19)3-4-18-7-15-22(25)16-8-18/h2,7-8,15-17,19-21H,3-6,9-14H2,1H3,(H,26,27).
What are the key properties of 2-[4-[4-[2-(4-chlorophenyl)ethyl]cyclohexyl]cyclohexyl]but-2-enoic acid?
2-[4-[4-[2-(4-chlorophenyl)ethyl]cyclohexyl]cyclohexyl]but-2-enoic acid has a molecular weight of 388.98 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(4-chlorophenyl)ethyl]cyclohexyl]cyclohexyl]but-2-enoic acid is sourced from PubChem (CID 67649057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).