[1-(4-chloro-3-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate

C13H15ClO3 — CID 146005911

IUPAC[1-(4-chloro-3-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C13H15ClO3/c1-8-7-10(5-6-11(8)14)12(16)13(3,4)17-9(2)15/h5-7H,1-4H3
InChIKeyGUHQEVPJHPWFBO-UHFFFAOYSA-N
MW254.71 g/mol
LogP3.17
Rot. Bonds3

About [1-(4-chloro-3-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate

[1-(4-chloro-3-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 146005911) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is [1-(4-chloro-3-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-(4-chloro-3-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID146005911
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name[1-(4-chloro-3-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C13H15ClO3/c1-8-7-10(5-6-11(8)14)12(16)13(3,4)17-9(2)15/h5-7H,1-4H3
InChIKeyGUHQEVPJHPWFBO-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-3-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-(4-chloro-3-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate (CID 146005911) is [1-(4-chloro-3-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-(4-chloro-3-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-(4-chloro-3-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)c1ccc(Cl)c(C)c1.
What is the InChIKey of [1-(4-chloro-3-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is GUHQEVPJHPWFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-8-7-10(5-6-11(8)14)12(16)13(3,4)17-9(2)15/h5-7H,1-4H3.
What are the key properties of [1-(4-chloro-3-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate?
[1-(4-chloro-3-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 254.71 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-3-methylphenyl)-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 146005911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).