3-(5-chloro-2-methylphenyl)propyl acetate

C12H15ClO2 — CID 18984733

IUPAC3-(5-chloro-2-methylphenyl)propyl acetate
SMILESCC(=O)OCCCc1cc(Cl)ccc1C
InChIInChI=1S/C12H15ClO2/c1-9-5-6-12(13)8-11(9)4-3-7-15-10(2)14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyWUTPKOJLJDWVMB-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.14
Rot. Bonds4

About 3-(5-chloro-2-methylphenyl)propyl acetate

3-(5-chloro-2-methylphenyl)propyl acetate (PubChem CID 18984733) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 3-(5-chloro-2-methylphenyl)propyl acetate.

Molecular Properties

Compound Name3-(5-chloro-2-methylphenyl)propyl acetate
PubChem CID18984733
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name3-(5-chloro-2-methylphenyl)propyl acetate
SMILESCC(=O)OCCCc1cc(Cl)ccc1C
InChIInChI=1S/C12H15ClO2/c1-9-5-6-12(13)8-11(9)4-3-7-15-10(2)14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyWUTPKOJLJDWVMB-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(2-amino-4-chlorophenyl)hexyl acetate
CID 173011467
4-chloro-2-(3-chloropropyl)-1-methylbenzene
CID 118805729
4-(2-methylphenyl)butyl acetate
CID 145430143
(4-chloro-2-methylphenyl)methyl acetate
CID 91715961
6-(4-chlorophenyl)hexyl acetate
CID 139787467
2-(2-acetyloxyethoxy)ethyl 3,4-dimethylbenzoate
CID 130399817
acetyl chloride;4-chloro-1,2-dimethylbenzene
CID 174808009
3-[(2-methylphenyl)methylamino]propyl acetate
CID 82533271
3-(2-methylphenyl)propyl hydrogen carbonate
CID 150352132
(5-chloro-2-ethynylphenyl)methyl acetate
CID 159281899
2-(4-chloro-2-methylphenyl)-N-(3-methoxypropyl)acetamide
CID 67968197
2-chloro-3-(5-chloro-2-methylphenyl)propanoyl chloride
CID 82054638

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylphenyl)propyl acetate?
The IUPAC name of 3-(5-chloro-2-methylphenyl)propyl acetate (CID 18984733) is 3-(5-chloro-2-methylphenyl)propyl acetate.
What is the SMILES notation for 3-(5-chloro-2-methylphenyl)propyl acetate?
The canonical SMILES for 3-(5-chloro-2-methylphenyl)propyl acetate is CC(=O)OCCCc1cc(Cl)ccc1C.
What is the InChIKey of 3-(5-chloro-2-methylphenyl)propyl acetate?
The InChIKey is WUTPKOJLJDWVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-9-5-6-12(13)8-11(9)4-3-7-15-10(2)14/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 3-(5-chloro-2-methylphenyl)propyl acetate?
3-(5-chloro-2-methylphenyl)propyl acetate has a molecular weight of 226.70 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylphenyl)propyl acetate is sourced from PubChem (CID 18984733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).