3-chloro-1-(2-ethoxy-3,6-dimethylphenyl)propan-1-one

C13H17ClO2 — CID 82266880

IUPAC3-chloro-1-(2-ethoxy-3,6-dimethylphenyl)propan-1-one
SMILESCCOc1c(C)ccc(C)c1C(=O)CCCl
InChIInChI=1S/C13H17ClO2/c1-4-16-13-10(3)6-5-9(2)12(13)11(15)7-8-14/h5-6H,4,7-8H2,1-3H3
InChIKeyFNZXCSUUFILHMM-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.51
Rot. Bonds5

About 3-chloro-1-(2-ethoxy-3,6-dimethylphenyl)propan-1-one

3-chloro-1-(2-ethoxy-3,6-dimethylphenyl)propan-1-one (PubChem CID 82266880) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-chloro-1-(2-ethoxy-3,6-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(2-ethoxy-3,6-dimethylphenyl)propan-1-one
PubChem CID82266880
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name3-chloro-1-(2-ethoxy-3,6-dimethylphenyl)propan-1-one
SMILESCCOc1c(C)ccc(C)c1C(=O)CCCl
InChIInChI=1S/C13H17ClO2/c1-4-16-13-10(3)6-5-9(2)12(13)11(15)7-8-14/h5-6H,4,7-8H2,1-3H3
InChIKeyFNZXCSUUFILHMM-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
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

1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one
CID 82266724
(2-ethoxy-3,6-dimethylphenyl)-piperazin-1-ylmethanone
CID 82266893
1-chloro-3-(2-ethoxy-3-methylphenyl)propan-2-one
CID 134616928
3-chloro-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)propan-1-one
CID 82265933
3-chloro-1-(3,5-dichloro-2-ethoxyphenyl)propan-1-one
CID 82267037
3-chloro-1-(3-chloro-2,4-dimethylphenyl)propan-1-one
CID 91619444
ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649263
3-chloro-1-(3-ethoxy-5-methylphenyl)propan-1-one
CID 134625671
1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one
CID 118819069
1-(3-bromo-2-methoxy-6-methylphenyl)-2-chloroethanone
CID 171004605
ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate
CID 134642963
2-ethoxy-3-ethyl-1,4-dimethylbenzene
CID 145358805

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-ethoxy-3,6-dimethylphenyl)propan-1-one?
The IUPAC name of 3-chloro-1-(2-ethoxy-3,6-dimethylphenyl)propan-1-one (CID 82266880) is 3-chloro-1-(2-ethoxy-3,6-dimethylphenyl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(2-ethoxy-3,6-dimethylphenyl)propan-1-one?
The canonical SMILES for 3-chloro-1-(2-ethoxy-3,6-dimethylphenyl)propan-1-one is CCOc1c(C)ccc(C)c1C(=O)CCCl.
What is the InChIKey of 3-chloro-1-(2-ethoxy-3,6-dimethylphenyl)propan-1-one?
The InChIKey is FNZXCSUUFILHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-4-16-13-10(3)6-5-9(2)12(13)11(15)7-8-14/h5-6H,4,7-8H2,1-3H3.
What are the key properties of 3-chloro-1-(2-ethoxy-3,6-dimethylphenyl)propan-1-one?
3-chloro-1-(2-ethoxy-3,6-dimethylphenyl)propan-1-one has a molecular weight of 240.73 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-ethoxy-3,6-dimethylphenyl)propan-1-one is sourced from PubChem (CID 82266880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).