methyl 4-(3-chloropropyl)-3-methylbenzoate

C12H15ClO2 — CID 134635129

IUPACmethyl 4-(3-chloropropyl)-3-methylbenzoate
SMILESCOC(=O)c1ccc(CCCCl)c(C)c1
InChIInChI=1S/C12H15ClO2/c1-9-8-11(12(14)15-2)6-5-10(9)4-3-7-13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyZGCDHXHYZLJVFS-UHFFFAOYSA-N
MW226.70 g/mol
LogP2.95
Rot. Bonds4

About methyl 4-(3-chloropropyl)-3-methylbenzoate

methyl 4-(3-chloropropyl)-3-methylbenzoate (PubChem CID 134635129) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is methyl 4-(3-chloropropyl)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(3-chloropropyl)-3-methylbenzoate
PubChem CID134635129
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Namemethyl 4-(3-chloropropyl)-3-methylbenzoate
SMILESCOC(=O)c1ccc(CCCCl)c(C)c1
InChIInChI=1S/C12H15ClO2/c1-9-8-11(12(14)15-2)6-5-10(9)4-3-7-13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyZGCDHXHYZLJVFS-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-chlorosulfonylethyl)-3-methylbenzoate
CID 86672795
methyl 4-[(dimethylamino)methyl]-3-methylbenzoate
CID 69299966
methyl 4-(3-chloropropanoyl)-3-methylbenzoate
CID 134613629
methyl 4-methyl-3-pentylbenzoate
CID 142303739
ethyl 4-(3-chloropropyl)-3-sulfanylbenzoate
CID 134642626
ethyl 3-bromo-4-(3-chloropropyl)benzoate
CID 134632858
methyl 3-methyl-4-(methylsulfonyloxymethyl)benzoate
CID 86591975
methyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate
CID 171238342
4-(2-chloro-5-methoxycarbonylphenyl)butanoic acid
CID 167695064
methyl 3-(3-chloropropylsulfonylamino)-4-methylbenzoate
CID 43654298
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 4-hydroxy-3-methylbenzoate;propane
CID 145380615

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloropropyl)-3-methylbenzoate?
The IUPAC name of methyl 4-(3-chloropropyl)-3-methylbenzoate (CID 134635129) is methyl 4-(3-chloropropyl)-3-methylbenzoate.
What is the SMILES notation for methyl 4-(3-chloropropyl)-3-methylbenzoate?
The canonical SMILES for methyl 4-(3-chloropropyl)-3-methylbenzoate is COC(=O)c1ccc(CCCCl)c(C)c1.
What is the InChIKey of methyl 4-(3-chloropropyl)-3-methylbenzoate?
The InChIKey is ZGCDHXHYZLJVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-9-8-11(12(14)15-2)6-5-10(9)4-3-7-13/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-(3-chloropropyl)-3-methylbenzoate?
methyl 4-(3-chloropropyl)-3-methylbenzoate has a molecular weight of 226.70 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloropropyl)-3-methylbenzoate is sourced from PubChem (CID 134635129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).