2-[4-(3-chloroprop-1-enyl)phenyl]-2-methylpropanoic acid

C13H15ClO2 — CID 169478108

IUPAC2-[4-(3-chloroprop-1-enyl)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(C=CCCl)cc1
InChIInChI=1S/C13H15ClO2/c1-13(2,12(15)16)11-7-5-10(6-8-11)4-3-9-14/h3-8H,9H2,1-2H3,(H,15,16)
InChIKeyPVOWICHLZSCQDB-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.30
Rot. Bonds4

About 2-[4-(3-chloroprop-1-enyl)phenyl]-2-methylpropanoic acid

2-[4-(3-chloroprop-1-enyl)phenyl]-2-methylpropanoic acid (PubChem CID 169478108) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 2-[4-(3-chloroprop-1-enyl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(3-chloroprop-1-enyl)phenyl]-2-methylpropanoic acid
PubChem CID169478108
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name2-[4-(3-chloroprop-1-enyl)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(C=CCCl)cc1
InChIInChI=1S/C13H15ClO2/c1-13(2,12(15)16)11-7-5-10(6-8-11)4-3-9-14/h3-8H,9H2,1-2H3,(H,15,16)
InChIKeyPVOWICHLZSCQDB-UHFFFAOYSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloroprop-1-enyl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(3-chloroprop-1-enyl)phenyl]-2-methylpropanoic acid (CID 169478108) is 2-[4-(3-chloroprop-1-enyl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(3-chloroprop-1-enyl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(3-chloroprop-1-enyl)phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(C=CCCl)cc1.
What is the InChIKey of 2-[4-(3-chloroprop-1-enyl)phenyl]-2-methylpropanoic acid?
The InChIKey is PVOWICHLZSCQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-13(2,12(15)16)11-7-5-10(6-8-11)4-3-9-14/h3-8H,9H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-(3-chloroprop-1-enyl)phenyl]-2-methylpropanoic acid?
2-[4-(3-chloroprop-1-enyl)phenyl]-2-methylpropanoic acid has a molecular weight of 238.71 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloroprop-1-enyl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 169478108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).