4-[4-(4-chlorophenyl)cyclohexyl]but-3-enoic acid

C16H19ClO2 — CID 67844193

IUPAC4-[4-(4-chlorophenyl)cyclohexyl]but-3-enoic acid
SMILESO=C(O)CC=CC1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H19ClO2/c17-15-10-8-14(9-11-15)13-6-4-12(5-7-13)2-1-3-16(18)19/h1-2,8-13H,3-7H2,(H,18,19)
InChIKeyLBRKGLPTNPDUFH-UHFFFAOYSA-N
MW278.78 g/mol
LogP4.64
Rot. Bonds4

About 4-[4-(4-chlorophenyl)cyclohexyl]but-3-enoic acid

4-[4-(4-chlorophenyl)cyclohexyl]but-3-enoic acid (PubChem CID 67844193) has the molecular formula C16H19ClO2 and a molecular weight of 278.78 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)cyclohexyl]but-3-enoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)cyclohexyl]but-3-enoic acid
PubChem CID67844193
Molecular FormulaC16H19ClO2
Molecular Weight278.78 g/mol
Exact Mass278.11
IUPAC Name4-[4-(4-chlorophenyl)cyclohexyl]but-3-enoic acid
SMILESO=C(O)CC=CC1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H19ClO2/c17-15-10-8-14(9-11-15)13-6-4-12(5-7-13)2-1-3-16(18)19/h1-2,8-13H,3-7H2,(H,18,19)
InChIKeyLBRKGLPTNPDUFH-UHFFFAOYSA-N
XLogP4.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)cyclohexyl]but-3-enoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)cyclohexyl]but-3-enoic acid (CID 67844193) is 4-[4-(4-chlorophenyl)cyclohexyl]but-3-enoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)cyclohexyl]but-3-enoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)cyclohexyl]but-3-enoic acid is O=C(O)CC=CC1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[4-(4-chlorophenyl)cyclohexyl]but-3-enoic acid?
The InChIKey is LBRKGLPTNPDUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO2/c17-15-10-8-14(9-11-15)13-6-4-12(5-7-13)2-1-3-16(18)19/h1-2,8-13H,3-7H2,(H,18,19).
What are the key properties of 4-[4-(4-chlorophenyl)cyclohexyl]but-3-enoic acid?
4-[4-(4-chlorophenyl)cyclohexyl]but-3-enoic acid has a molecular weight of 278.78 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)cyclohexyl]but-3-enoic acid is sourced from PubChem (CID 67844193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).