2-[4-(4-methylphenyl)cyclohexyl]but-2-enoic acid

C17H22O2 — CID 67643112

IUPAC2-[4-(4-methylphenyl)cyclohexyl]but-2-enoic acid
SMILESCC=C(C(=O)O)C1CCC(c2ccc(C)cc2)CC1
InChIInChI=1S/C17H22O2/c1-3-16(17(18)19)15-10-8-14(9-11-15)13-6-4-12(2)5-7-13/h3-7,14-15H,8-11H2,1-2H3,(H,18,19)
InChIKeyRWDFVHGAZKPQBY-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.30
Rot. Bonds3

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

2-[4-(4-methylphenyl)cyclohexyl]but-2-enoic acid (PubChem CID 67643112) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)cyclohexyl]but-2-enoic acid.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)cyclohexyl]but-2-enoic acid
PubChem CID67643112
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name2-[4-(4-methylphenyl)cyclohexyl]but-2-enoic acid
SMILESCC=C(C(=O)O)C1CCC(c2ccc(C)cc2)CC1
InChIInChI=1S/C17H22O2/c1-3-16(17(18)19)15-10-8-14(9-11-15)13-6-4-12(2)5-7-13/h3-7,14-15H,8-11H2,1-2H3,(H,18,19)
InChIKeyRWDFVHGAZKPQBY-UHFFFAOYSA-N
XLogP4.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.30
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-methylphenyl)cyclohexyl]but-2-enoic acid?
The IUPAC name of 2-[4-(4-methylphenyl)cyclohexyl]but-2-enoic acid (CID 67643112) is 2-[4-(4-methylphenyl)cyclohexyl]but-2-enoic acid.
What is the SMILES notation for 2-[4-(4-methylphenyl)cyclohexyl]but-2-enoic acid?
The canonical SMILES for 2-[4-(4-methylphenyl)cyclohexyl]but-2-enoic acid is CC=C(C(=O)O)C1CCC(c2ccc(C)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylphenyl)cyclohexyl]but-2-enoic acid?
The InChIKey is RWDFVHGAZKPQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-3-16(17(18)19)15-10-8-14(9-11-15)13-6-4-12(2)5-7-13/h3-7,14-15H,8-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(4-methylphenyl)cyclohexyl]but-2-enoic acid?
2-[4-(4-methylphenyl)cyclohexyl]but-2-enoic acid has a molecular weight of 258.36 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)cyclohexyl]but-2-enoic acid is sourced from PubChem (CID 67643112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).