[chloro(phenyl)methyl] 3-methylbutanoate

C12H15ClO2 — CID 172567471

IUPAC[chloro(phenyl)methyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC(Cl)c1ccccc1
InChIInChI=1S/C12H15ClO2/c1-9(2)8-11(14)15-12(13)10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3
InChIKeyVMVQIYYVMJQUED-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.51
Rot. Bonds4

About [chloro(phenyl)methyl] 3-methylbutanoate

[chloro(phenyl)methyl] 3-methylbutanoate (PubChem CID 172567471) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is [chloro(phenyl)methyl] 3-methylbutanoate.

Molecular Properties

Compound Name[chloro(phenyl)methyl] 3-methylbutanoate
PubChem CID172567471
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name[chloro(phenyl)methyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OC(Cl)c1ccccc1
InChIInChI=1S/C12H15ClO2/c1-9(2)8-11(14)15-12(13)10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3
InChIKeyVMVQIYYVMJQUED-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
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

[chloro(phenyl)methyl] 2-hydroxypropanoate
CID 69060482
20-O-tert-butyl 1-O-[chloro(phenyl)methyl] icosanedioate
CID 177226056
[(1S,2S)-1-(2-chlorophenyl)-1-hydroxypropan-2-yl] 3-methylbutanoate
CID 146696440
3-(2-methylpropoxy)-3-phenylpropanoic acid
CID 114988873
[(1S,2S)-1-(2-chlorophenyl)-1-methoxypropan-2-yl] 3-methylbutanoate
CID 157293232
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
1-methoxy-4-methyl-1-phenylpentan-2-one
CID 86204563
[2-[2-[chloro(phenyl)methoxy]-2-oxoethyl]phenyl] benzoate
CID 172567177
[chloro(phenyl)methyl] 2-(2-aminoethyl)-3-methylbut-2-enoate
CID 69273162
1-phenylethyl acetate;2-phenylethyl 3-methylbutanoate
CID 162060418
[chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate
CID 139687609
2-methylpropyl 4-chloro-4-oxo-3-phenylbutanoate
CID 174639853

Frequently Asked Questions

What is the IUPAC name of [chloro(phenyl)methyl] 3-methylbutanoate?
The IUPAC name of [chloro(phenyl)methyl] 3-methylbutanoate (CID 172567471) is [chloro(phenyl)methyl] 3-methylbutanoate.
What is the SMILES notation for [chloro(phenyl)methyl] 3-methylbutanoate?
The canonical SMILES for [chloro(phenyl)methyl] 3-methylbutanoate is CC(C)CC(=O)OC(Cl)c1ccccc1.
What is the InChIKey of [chloro(phenyl)methyl] 3-methylbutanoate?
The InChIKey is VMVQIYYVMJQUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-9(2)8-11(14)15-12(13)10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3.
What are the key properties of [chloro(phenyl)methyl] 3-methylbutanoate?
[chloro(phenyl)methyl] 3-methylbutanoate has a molecular weight of 226.70 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(phenyl)methyl] 3-methylbutanoate is sourced from PubChem (CID 172567471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).