3-oxo-2-(2,3,4,6-tetramethylphenyl)prop-2-enoyl chloride

C13H13ClO2 — CID 21335128

IUPAC3-oxo-2-(2,3,4,6-tetramethylphenyl)prop-2-enoyl chloride
SMILESCc1cc(C)c(C(=C=O)C(=O)Cl)c(C)c1C
InChIInChI=1S/C13H13ClO2/c1-7-5-8(2)12(10(4)9(7)3)11(6-15)13(14)16/h5H,1-4H3
InChIKeyBQSPQRMIASRASZ-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.90
Rot. Bonds2

About 3-oxo-2-(2,3,4,6-tetramethylphenyl)prop-2-enoyl chloride

3-oxo-2-(2,3,4,6-tetramethylphenyl)prop-2-enoyl chloride (PubChem CID 21335128) has the molecular formula C13H13ClO2 and a molecular weight of 236.70 g/mol. Its IUPAC name is 3-oxo-2-(2,3,4,6-tetramethylphenyl)prop-2-enoyl chloride.

Molecular Properties

Compound Name3-oxo-2-(2,3,4,6-tetramethylphenyl)prop-2-enoyl chloride
PubChem CID21335128
Molecular FormulaC13H13ClO2
Molecular Weight236.70 g/mol
Exact Mass236.06
IUPAC Name3-oxo-2-(2,3,4,6-tetramethylphenyl)prop-2-enoyl chloride
SMILESCc1cc(C)c(C(=C=O)C(=O)Cl)c(C)c1C
InChIInChI=1S/C13H13ClO2/c1-7-5-8(2)12(10(4)9(7)3)11(6-15)13(14)16/h5H,1-4H3
InChIKeyBQSPQRMIASRASZ-UHFFFAOYSA-N
XLogP2.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-oxo-2-(2,3,4,6-tetramethylphenyl)prop-2-enoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(2,3,4,6-tetramethylphenyl)prop-2-enoyl chloride?
The IUPAC name of 3-oxo-2-(2,3,4,6-tetramethylphenyl)prop-2-enoyl chloride (CID 21335128) is 3-oxo-2-(2,3,4,6-tetramethylphenyl)prop-2-enoyl chloride.
What is the SMILES notation for 3-oxo-2-(2,3,4,6-tetramethylphenyl)prop-2-enoyl chloride?
The canonical SMILES for 3-oxo-2-(2,3,4,6-tetramethylphenyl)prop-2-enoyl chloride is Cc1cc(C)c(C(=C=O)C(=O)Cl)c(C)c1C.
What is the InChIKey of 3-oxo-2-(2,3,4,6-tetramethylphenyl)prop-2-enoyl chloride?
The InChIKey is BQSPQRMIASRASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2/c1-7-5-8(2)12(10(4)9(7)3)11(6-15)13(14)16/h5H,1-4H3.
What are the key properties of 3-oxo-2-(2,3,4,6-tetramethylphenyl)prop-2-enoyl chloride?
3-oxo-2-(2,3,4,6-tetramethylphenyl)prop-2-enoyl chloride has a molecular weight of 236.70 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(2,3,4,6-tetramethylphenyl)prop-2-enoyl chloride is sourced from PubChem (CID 21335128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).