1-(3-chloro-4-ethyl-6-methylcyclohexa-1,5-dien-1-yl)butan-2-one

C13H19ClO — CID 146481631

IUPAC1-(3-chloro-4-ethyl-6-methylcyclohexa-1,5-dien-1-yl)butan-2-one
SMILESCCC(=O)CC1=CC(Cl)C(CC)C=C1C
InChIInChI=1S/C13H19ClO/c1-4-10-6-9(3)11(8-13(10)14)7-12(15)5-2/h6,8,10,13H,4-5,7H2,1-3H3
InChIKeyWCEGXQWDPMCABB-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.88
Rot. Bonds4

About 1-(3-chloro-4-ethyl-6-methylcyclohexa-1,5-dien-1-yl)butan-2-one

1-(3-chloro-4-ethyl-6-methylcyclohexa-1,5-dien-1-yl)butan-2-one (PubChem CID 146481631) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 1-(3-chloro-4-ethyl-6-methylcyclohexa-1,5-dien-1-yl)butan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-ethyl-6-methylcyclohexa-1,5-dien-1-yl)butan-2-one
PubChem CID146481631
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name1-(3-chloro-4-ethyl-6-methylcyclohexa-1,5-dien-1-yl)butan-2-one
SMILESCCC(=O)CC1=CC(Cl)C(CC)C=C1C
InChIInChI=1S/C13H19ClO/c1-4-10-6-9(3)11(8-13(10)14)7-12(15)5-2/h6,8,10,13H,4-5,7H2,1-3H3
InChIKeyWCEGXQWDPMCABB-UHFFFAOYSA-N
XLogP3.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Avurfbizeptiqc-uhfffaoysa-
CID 14001189
(5R)-5-(3-Chloroprop-1-en-2-yl)-2-methylcyclohex-2-en-1-one
CID 14001191
2-Cyclohexen-1-one, 5-[1-(chloromethyl)ethenyl]-2-methyl-, (5S)-
CID 14001190
(Z)-1-chloro-1-(cyclohexen-1-yl)-4-methylpent-1-en-3-one
CID 15758014
(5E)-9-chloro-6,10-dimethylundeca-5,10-dien-2-one
CID 14991931
1-(6-Chloro-1-methylcyclohexa-2,4-dien-1-yl)butan-1-one
CID 21433597
(3S)-1-chloro-3-methyl-4-phenylbutan-2-one;yttrium
CID 59131656
2-(Chloromethyl)-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 67841797
1-[6,6-Dichloro-4-(chloromethyl)cyclohexa-2,4-dien-1-yl]ethanone
CID 70293889
9-Chloro-6,10-dimethylundeca-5,10-dien-2-one
CID 72742565
1-Chloro-3-(3-methylcyclohexa-1,5-dien-1-yl)propan-2-one
CID 90084583
(7Z,9Z)-5-(1-chloroethyl)-3,8-dimethyltrideca-7,9,11-trien-6-one
CID 123666154

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-ethyl-6-methylcyclohexa-1,5-dien-1-yl)butan-2-one?
The IUPAC name of 1-(3-chloro-4-ethyl-6-methylcyclohexa-1,5-dien-1-yl)butan-2-one (CID 146481631) is 1-(3-chloro-4-ethyl-6-methylcyclohexa-1,5-dien-1-yl)butan-2-one.
What is the SMILES notation for 1-(3-chloro-4-ethyl-6-methylcyclohexa-1,5-dien-1-yl)butan-2-one?
The canonical SMILES for 1-(3-chloro-4-ethyl-6-methylcyclohexa-1,5-dien-1-yl)butan-2-one is CCC(=O)CC1=CC(Cl)C(CC)C=C1C.
What is the InChIKey of 1-(3-chloro-4-ethyl-6-methylcyclohexa-1,5-dien-1-yl)butan-2-one?
The InChIKey is WCEGXQWDPMCABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-4-10-6-9(3)11(8-13(10)14)7-12(15)5-2/h6,8,10,13H,4-5,7H2,1-3H3.
What are the key properties of 1-(3-chloro-4-ethyl-6-methylcyclohexa-1,5-dien-1-yl)butan-2-one?
1-(3-chloro-4-ethyl-6-methylcyclohexa-1,5-dien-1-yl)butan-2-one has a molecular weight of 226.75 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-ethyl-6-methylcyclohexa-1,5-dien-1-yl)butan-2-one is sourced from PubChem (CID 146481631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).