methyl 2-(3-chloro-2-oxopropyl)-6-methylbenzoate

C12H13ClO3 — CID 134633955

IUPACmethyl 2-(3-chloro-2-oxopropyl)-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1CC(=O)CCl
InChIInChI=1S/C12H13ClO3/c1-8-4-3-5-9(6-10(14)7-13)11(8)12(15)16-2/h3-5H,6-7H2,1-2H3
InChIKeyWEWZWKCXKKQBSN-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.13
Rot. Bonds4

About methyl 2-(3-chloro-2-oxopropyl)-6-methylbenzoate

methyl 2-(3-chloro-2-oxopropyl)-6-methylbenzoate (PubChem CID 134633955) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl 2-(3-chloro-2-oxopropyl)-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-2-oxopropyl)-6-methylbenzoate
PubChem CID134633955
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Namemethyl 2-(3-chloro-2-oxopropyl)-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1CC(=O)CCl
InChIInChI=1S/C12H13ClO3/c1-8-4-3-5-9(6-10(14)7-13)11(8)12(15)16-2/h3-5H,6-7H2,1-2H3
InChIKeyWEWZWKCXKKQBSN-UHFFFAOYSA-N
XLogP2.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-6-(3-chloro-2-oxopropyl)benzoate
CID 134649062
1-chloro-3-(2-fluoro-3-methylphenyl)propan-2-one
CID 130881857
1-chloro-3-(3-methyl-2-sulfanylphenyl)propan-2-one
CID 130881828
1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one
CID 134616928
ethyl 2-(bromomethyl)-6-(3-chloro-2-oxopropyl)benzoate
CID 134648977
ethyl 2-(3-chloro-2-oxopropyl)-6-sulfanylbenzoate
CID 134642682
1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one
CID 131294965
methyl 2-(chloromethyl)-3,6-dimethylbenzoate
CID 171019324
methyl 2-[[3-[(2,5-dimethylphenyl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241250
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
2-(3-chloro-2-methoxycarbonylphenyl)acetic acid
CID 91882394
methyl 2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241525

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-2-oxopropyl)-6-methylbenzoate?
The IUPAC name of methyl 2-(3-chloro-2-oxopropyl)-6-methylbenzoate (CID 134633955) is methyl 2-(3-chloro-2-oxopropyl)-6-methylbenzoate.
What is the SMILES notation for methyl 2-(3-chloro-2-oxopropyl)-6-methylbenzoate?
The canonical SMILES for methyl 2-(3-chloro-2-oxopropyl)-6-methylbenzoate is COC(=O)c1c(C)cccc1CC(=O)CCl.
What is the InChIKey of methyl 2-(3-chloro-2-oxopropyl)-6-methylbenzoate?
The InChIKey is WEWZWKCXKKQBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-8-4-3-5-9(6-10(14)7-13)11(8)12(15)16-2/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 2-(3-chloro-2-oxopropyl)-6-methylbenzoate?
methyl 2-(3-chloro-2-oxopropyl)-6-methylbenzoate has a molecular weight of 240.69 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-2-oxopropyl)-6-methylbenzoate is sourced from PubChem (CID 134633955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).