6-[2-(2-chloroethyl)-3-methylbut-2-enyl]-3-ethoxy-5-methylcyclohex-2-en-1-one

C16H25ClO2 — CID 135050128

IUPAC6-[2-(2-chloroethyl)-3-methylbut-2-enyl]-3-ethoxy-5-methylcyclohex-2-en-1-one
SMILESCCOC1=CC(=O)C(CC(CCCl)=C(C)C)C(C)C1
InChIInChI=1S/C16H25ClO2/c1-5-19-14-8-12(4)15(16(18)10-14)9-13(6-7-17)11(2)3/h10,12,15H,5-9H2,1-4H3
InChIKeyOLOQCSNOJBAQPE-UHFFFAOYSA-N
MW284.83 g/mol
LogP4.49
Rot. Bonds6

About 6-[2-(2-chloroethyl)-3-methylbut-2-enyl]-3-ethoxy-5-methylcyclohex-2-en-1-one

6-[2-(2-chloroethyl)-3-methylbut-2-enyl]-3-ethoxy-5-methylcyclohex-2-en-1-one (PubChem CID 135050128) has the molecular formula C16H25ClO2 and a molecular weight of 284.83 g/mol. Its IUPAC name is 6-[2-(2-chloroethyl)-3-methylbut-2-enyl]-3-ethoxy-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-[2-(2-chloroethyl)-3-methylbut-2-enyl]-3-ethoxy-5-methylcyclohex-2-en-1-one
PubChem CID135050128
Molecular FormulaC16H25ClO2
Molecular Weight284.83 g/mol
Exact Mass284.15
IUPAC Name6-[2-(2-chloroethyl)-3-methylbut-2-enyl]-3-ethoxy-5-methylcyclohex-2-en-1-one
SMILESCCOC1=CC(=O)C(CC(CCCl)=C(C)C)C(C)C1
InChIInChI=1S/C16H25ClO2/c1-5-19-14-8-12(4)15(16(18)10-14)9-13(6-7-17)11(2)3/h10,12,15H,5-9H2,1-4H3
InChIKeyOLOQCSNOJBAQPE-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.83
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one
CID 10242233
(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
(6S)-10-chloro-5,5,9-trimethyl-3-[(2-methylpropan-2-yl)oxy]spiro[5.5]undeca-2,9-dien-1-one
CID 135068733
(6S)-6-(2-chloroprop-2-enyl)-5,5-dimethyl-6-(3-methylbut-3-enyl)-3-[(2-methylpropan-2-yl)oxy]cyclohex-2-en-1-one
CID 135072132
Methyl 1-(2-isopropylidene-4-chlorobutyl)-2-oxo-4-isopropoxy-6-methyl-3-cyclohexene carboxylate
CID 23451702
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
6-[(Z)-6-chloro-3-trimethylstannylhex-2-enyl]-2-methyl-3-(2-methylpropoxy)cyclohex-2-en-1-one
CID 11048840
6-(3-Chloropropyl)-3-ethoxy-6-methylcyclohex-2-en-1-one
CID 13096369

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-chloroethyl)-3-methylbut-2-enyl]-3-ethoxy-5-methylcyclohex-2-en-1-one?
The IUPAC name of 6-[2-(2-chloroethyl)-3-methylbut-2-enyl]-3-ethoxy-5-methylcyclohex-2-en-1-one (CID 135050128) is 6-[2-(2-chloroethyl)-3-methylbut-2-enyl]-3-ethoxy-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for 6-[2-(2-chloroethyl)-3-methylbut-2-enyl]-3-ethoxy-5-methylcyclohex-2-en-1-one?
The canonical SMILES for 6-[2-(2-chloroethyl)-3-methylbut-2-enyl]-3-ethoxy-5-methylcyclohex-2-en-1-one is CCOC1=CC(=O)C(CC(CCCl)=C(C)C)C(C)C1.
What is the InChIKey of 6-[2-(2-chloroethyl)-3-methylbut-2-enyl]-3-ethoxy-5-methylcyclohex-2-en-1-one?
The InChIKey is OLOQCSNOJBAQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO2/c1-5-19-14-8-12(4)15(16(18)10-14)9-13(6-7-17)11(2)3/h10,12,15H,5-9H2,1-4H3.
What are the key properties of 6-[2-(2-chloroethyl)-3-methylbut-2-enyl]-3-ethoxy-5-methylcyclohex-2-en-1-one?
6-[2-(2-chloroethyl)-3-methylbut-2-enyl]-3-ethoxy-5-methylcyclohex-2-en-1-one has a molecular weight of 284.83 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-chloroethyl)-3-methylbut-2-enyl]-3-ethoxy-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 135050128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).