2-[4-(2-methoxyphenyl)cyclohexen-1-yl]acetic acid

C15H18O3 — CID 175497484

IUPAC2-[4-(2-methoxyphenyl)cyclohexen-1-yl]acetic acid
SMILESCOc1ccccc1C1CC=C(CC(=O)O)CC1
InChIInChI=1S/C15H18O3/c1-18-14-5-3-2-4-13(14)12-8-6-11(7-9-12)10-15(16)17/h2-6,12H,7-10H2,1H3,(H,16,17)
InChIKeyVGKGZTKEPLITNW-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.36
Rot. Bonds4

About 2-[4-(2-methoxyphenyl)cyclohexen-1-yl]acetic acid

2-[4-(2-methoxyphenyl)cyclohexen-1-yl]acetic acid (PubChem CID 175497484) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)cyclohexen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)cyclohexen-1-yl]acetic acid
PubChem CID175497484
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-[4-(2-methoxyphenyl)cyclohexen-1-yl]acetic acid
SMILESCOc1ccccc1C1CC=C(CC(=O)O)CC1
InChIInChI=1S/C15H18O3/c1-18-14-5-3-2-4-13(14)12-8-6-11(7-9-12)10-15(16)17/h2-6,12H,7-10H2,1H3,(H,16,17)
InChIKeyVGKGZTKEPLITNW-UHFFFAOYSA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[4-(2-methoxyphenyl)cyclohexen-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-methoxyphenyl)cyclohexen-1-yl]acetic acid (CID 175497484) is 2-[4-(2-methoxyphenyl)cyclohexen-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)cyclohexen-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methoxyphenyl)cyclohexen-1-yl]acetic acid is COc1ccccc1C1CC=C(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)cyclohexen-1-yl]acetic acid?
The InChIKey is VGKGZTKEPLITNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-18-14-5-3-2-4-13(14)12-8-6-11(7-9-12)10-15(16)17/h2-6,12H,7-10H2,1H3,(H,16,17).
What are the key properties of 2-[4-(2-methoxyphenyl)cyclohexen-1-yl]acetic acid?
2-[4-(2-methoxyphenyl)cyclohexen-1-yl]acetic acid has a molecular weight of 246.31 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)cyclohexen-1-yl]acetic acid is sourced from PubChem (CID 175497484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).