3-ethenyl-4-methyl-4-prop-2-enylcyclohex-2-en-1-one

C12H16O — CID 14525737

IUPAC3-ethenyl-4-methyl-4-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1(C)CCC(=O)C=C1C=C
InChIInChI=1S/C12H16O/c1-4-7-12(3)8-6-11(13)9-10(12)5-2/h4-5,9H,1-2,6-8H2,3H3
InChIKeyBYKCCJLJADRSRT-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.04
Rot. Bonds3

About 3-ethenyl-4-methyl-4-prop-2-enylcyclohex-2-en-1-one

3-ethenyl-4-methyl-4-prop-2-enylcyclohex-2-en-1-one (PubChem CID 14525737) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-ethenyl-4-methyl-4-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-ethenyl-4-methyl-4-prop-2-enylcyclohex-2-en-1-one
PubChem CID14525737
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name3-ethenyl-4-methyl-4-prop-2-enylcyclohex-2-en-1-one
SMILESC=CCC1(C)CCC(=O)C=C1C=C
InChIInChI=1S/C12H16O/c1-4-7-12(3)8-6-11(13)9-10(12)5-2/h4-5,9H,1-2,6-8H2,3H3
InChIKeyBYKCCJLJADRSRT-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-2-prop-2-enyl-3,4-dihydronaphthalen-1-one
CID 45096682
3-methyl-3-prop-2-enylcyclohexane-1,2-dione
CID 13156859
(4R,7R)-4,7-dimethyl-3-[(E)-2-phenylethenyl]-4,7-bis(prop-2-enyl)cyclohept-2-en-1-one
CID 162418398
6-methyl-6-prop-2-enylcyclohex-2-en-1-one
CID 13024680
3-methyl-3-prop-2-enyl-1,2-dihydroindene
CID 85427456
(4R)-4-ethyl-4-prop-2-enylcyclohex-2-en-1-one
CID 14395464
2,6-dimethyl-6-prop-2-enylcyclohexene-1-carbaldehyde
CID 121014603
(7S)-7-methyl-7-prop-2-enylcyclohept-2-en-1-one
CID 130643883
3-methyl-3-prop-2-enylcyclopentan-1-one
CID 10034694
(1S,7aR)-1-hydroxy-7a-prop-2-enyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 14933503
3-methyl-3-prop-2-enyloxepan-2-one
CID 174899339
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125027786

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4-methyl-4-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of 3-ethenyl-4-methyl-4-prop-2-enylcyclohex-2-en-1-one (CID 14525737) is 3-ethenyl-4-methyl-4-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for 3-ethenyl-4-methyl-4-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for 3-ethenyl-4-methyl-4-prop-2-enylcyclohex-2-en-1-one is C=CCC1(C)CCC(=O)C=C1C=C.
What is the InChIKey of 3-ethenyl-4-methyl-4-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is BYKCCJLJADRSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-4-7-12(3)8-6-11(13)9-10(12)5-2/h4-5,9H,1-2,6-8H2,3H3.
What are the key properties of 3-ethenyl-4-methyl-4-prop-2-enylcyclohex-2-en-1-one?
3-ethenyl-4-methyl-4-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 176.26 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4-methyl-4-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 14525737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).