6-(3-chloropropyl)-3-ethoxy-6-methylcyclohex-2-en-1-one

C12H19ClO2 — CID 13096369

IUPAC6-(3-chloropropyl)-3-ethoxy-6-methylcyclohex-2-en-1-one
SMILESCCOC1=CC(=O)C(C)(CCCCl)CC1
InChIInChI=1S/C12H19ClO2/c1-3-15-10-5-7-12(2,6-4-8-13)11(14)9-10/h9H,3-8H2,1-2H3
InChIKeyJOWRFNJFOYMNJR-UHFFFAOYSA-N
MW230.73 g/mol
LogP3.30
Rot. Bonds5

About 6-(3-chloropropyl)-3-ethoxy-6-methylcyclohex-2-en-1-one

6-(3-chloropropyl)-3-ethoxy-6-methylcyclohex-2-en-1-one (PubChem CID 13096369) has the molecular formula C12H19ClO2 and a molecular weight of 230.73 g/mol. Its IUPAC name is 6-(3-chloropropyl)-3-ethoxy-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-(3-chloropropyl)-3-ethoxy-6-methylcyclohex-2-en-1-one
PubChem CID13096369
Molecular FormulaC12H19ClO2
Molecular Weight230.73 g/mol
Exact Mass230.11
IUPAC Name6-(3-chloropropyl)-3-ethoxy-6-methylcyclohex-2-en-1-one
SMILESCCOC1=CC(=O)C(C)(CCCCl)CC1
InChIInChI=1S/C12H19ClO2/c1-3-15-10-5-7-12(2,6-4-8-13)11(14)9-10/h9H,3-8H2,1-2H3
InChIKeyJOWRFNJFOYMNJR-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.73
LogP ≤ 53.30
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

2-Cyclohexen-1-one, 3-ethoxy-5,5-dimethyl-
CID 138710
3-Butoxy-5,5-dimethylcyclohex-2-en-1-one
CID 14744248
5,5-Dimethyl-3-propoxycyclohex-2-en-1-one
CID 57184791
(6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-(2-methylpropoxy)cyclohex-2-en-1-one
CID 24776851
(6S)-10-chloro-5,5,9-trimethyl-3-(2-methylpropoxy)spiro[5.5]undeca-2,9-dien-1-one
CID 24776852
6-[2-(2-Chloroethyl)-3-methylbut-2-enyl]-3-ethoxy-5-methylcyclohex-2-en-1-one
CID 135050128
Propan-2-yl 1-(3-chloropropyl)-3-methoxy-5-oxocyclohex-3-ene-1-carboxylate
CID 57016590
5-(3-Chloro-propyl)-3-isobutoxy-cyclopent-2-enone
CID 59446082
3-(15-Chloropentadecoxy)-2,6,6-trimethylcyclohex-2-en-1-one
CID 130268518
3-(15-Chloropentadecoxy)-6-ethyl-2,6-dimethylcyclohex-2-en-1-one
CID 130268522
3-[(3E,7E)-15-chloropentadeca-3,7-dienoxy]-2,6,6-trimethylcyclohex-2-en-1-one
CID 130320716
3-(16-Chlorohexadecoxy)-2,6,6-trimethylcyclohex-2-en-1-one
CID 130320754

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloropropyl)-3-ethoxy-6-methylcyclohex-2-en-1-one?
The IUPAC name of 6-(3-chloropropyl)-3-ethoxy-6-methylcyclohex-2-en-1-one (CID 13096369) is 6-(3-chloropropyl)-3-ethoxy-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for 6-(3-chloropropyl)-3-ethoxy-6-methylcyclohex-2-en-1-one?
The canonical SMILES for 6-(3-chloropropyl)-3-ethoxy-6-methylcyclohex-2-en-1-one is CCOC1=CC(=O)C(C)(CCCCl)CC1.
What is the InChIKey of 6-(3-chloropropyl)-3-ethoxy-6-methylcyclohex-2-en-1-one?
The InChIKey is JOWRFNJFOYMNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO2/c1-3-15-10-5-7-12(2,6-4-8-13)11(14)9-10/h9H,3-8H2,1-2H3.
What are the key properties of 6-(3-chloropropyl)-3-ethoxy-6-methylcyclohex-2-en-1-one?
6-(3-chloropropyl)-3-ethoxy-6-methylcyclohex-2-en-1-one has a molecular weight of 230.73 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloropropyl)-3-ethoxy-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 13096369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).