1-(2-ethyl-2-methyl-6-methylidenecyclohexyl)-2-methylbut-2-en-1-one

C15H24O — CID 57120529

IUPAC1-(2-ethyl-2-methyl-6-methylidenecyclohexyl)-2-methylbut-2-en-1-one
SMILESC=C1CCCC(C)(CC)C1C(=O)C(C)=CC
InChIInChI=1S/C15H24O/c1-6-11(3)14(16)13-12(4)9-8-10-15(13,5)7-2/h6,13H,4,7-10H2,1-3,5H3
InChIKeyYYPYKJPQZIXGMO-UHFFFAOYSA-N
MW220.36 g/mol
LogP4.29
Rot. Bonds3

About 1-(2-ethyl-2-methyl-6-methylidenecyclohexyl)-2-methylbut-2-en-1-one

1-(2-ethyl-2-methyl-6-methylidenecyclohexyl)-2-methylbut-2-en-1-one (PubChem CID 57120529) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 1-(2-ethyl-2-methyl-6-methylidenecyclohexyl)-2-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(2-ethyl-2-methyl-6-methylidenecyclohexyl)-2-methylbut-2-en-1-one
PubChem CID57120529
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name1-(2-ethyl-2-methyl-6-methylidenecyclohexyl)-2-methylbut-2-en-1-one
SMILESC=C1CCCC(C)(CC)C1C(=O)C(C)=CC
InChIInChI=1S/C15H24O/c1-6-11(3)14(16)13-12(4)9-8-10-15(13,5)7-2/h6,13H,4,7-10H2,1-3,5H3
InChIKeyYYPYKJPQZIXGMO-UHFFFAOYSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(6-ethyl-2,6-dimethylcyclohex-2-en-1-yl)-2-methylbut-2-en-1-one
CID 23338005
(E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one
CID 23338052
propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate
CID 19833862
(E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylbut-3-en-2-one
CID 25155605
2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]acetic acid
CID 130663138
1-(9-methylidenespiro[4.5]decan-10-yl)but-3-en-1-one
CID 68723782
trans-(1R,3R)-5-[(2E)-2-[(2S,8aS)-2-ethyl-2-methyl-1,2a,3,4,4a,6,7,8-octahydrocyclobuta[i]inden-5-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 89166320
1-(10,10-dimethyl-7-methylidene-1-bicyclo[6.2.0]decanyl)ethanone
CID 140828874
(2S)-2-[(3E,7E)-10-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3,8-dimethyldeca-3,7-dienyl]-1,1-dimethyl-3-methylidenecyclohexane
CID 132559350
1,1-dimethyl-3-methylidene-2-[(1E,3E)-3-methylpenta-1,3-dienyl]cyclohexane
CID 169035035
2-(2-ethenyl-2-methyl-6-methylidenecyclohexyl)ethanol
CID 85287719
(Z)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-en-1-ol
CID 163006051

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-methyl-6-methylidenecyclohexyl)-2-methylbut-2-en-1-one?
The IUPAC name of 1-(2-ethyl-2-methyl-6-methylidenecyclohexyl)-2-methylbut-2-en-1-one (CID 57120529) is 1-(2-ethyl-2-methyl-6-methylidenecyclohexyl)-2-methylbut-2-en-1-one.
What is the SMILES notation for 1-(2-ethyl-2-methyl-6-methylidenecyclohexyl)-2-methylbut-2-en-1-one?
The canonical SMILES for 1-(2-ethyl-2-methyl-6-methylidenecyclohexyl)-2-methylbut-2-en-1-one is C=C1CCCC(C)(CC)C1C(=O)C(C)=CC.
What is the InChIKey of 1-(2-ethyl-2-methyl-6-methylidenecyclohexyl)-2-methylbut-2-en-1-one?
The InChIKey is YYPYKJPQZIXGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O/c1-6-11(3)14(16)13-12(4)9-8-10-15(13,5)7-2/h6,13H,4,7-10H2,1-3,5H3.
What are the key properties of 1-(2-ethyl-2-methyl-6-methylidenecyclohexyl)-2-methylbut-2-en-1-one?
1-(2-ethyl-2-methyl-6-methylidenecyclohexyl)-2-methylbut-2-en-1-one has a molecular weight of 220.36 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-methyl-6-methylidenecyclohexyl)-2-methylbut-2-en-1-one is sourced from PubChem (CID 57120529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).