3,5,5-trimethyl-4-(3-oxobut-1-enylidene)cyclohex-2-en-1-one

C13H16O2 — CID 527058

IUPAC3,5,5-trimethyl-4-(3-oxobut-1-enylidene)cyclohex-2-en-1-one
SMILESCC(=O)C=C=C1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C13H16O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5,7H,8H2,1-4H3
InChIKeyZZPXHSDKXJDLPI-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.60
Rot. Bonds1

About 3,5,5-trimethyl-4-(3-oxobut-1-enylidene)cyclohex-2-en-1-one

3,5,5-trimethyl-4-(3-oxobut-1-enylidene)cyclohex-2-en-1-one (PubChem CID 527058) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 3,5,5-trimethyl-4-(3-oxobut-1-enylidene)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3,5,5-trimethyl-4-(3-oxobut-1-enylidene)cyclohex-2-en-1-one
PubChem CID527058
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name3,5,5-trimethyl-4-(3-oxobut-1-enylidene)cyclohex-2-en-1-one
SMILESCC(=O)C=C=C1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C13H16O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5,7H,8H2,1-4H3
InChIKeyZZPXHSDKXJDLPI-UHFFFAOYSA-N
XLogP2.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Isophorone
CID 6544
Canthaxanthin
CID 5281227
beta-Damascenone
CID 5366074
beta-DAMASCONE
CID 5374527
Ketoisophorone
CID 62374
3-Methyl-5-propylcyclohex-2-en-1-one
CID 3782139
beta-ISOMETHYLIONONE
CID 5372195
(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
CID 5366077
(4Z)-4-((E)-but-2-enylidene)-3,5,5-trimethylcyclohex-2-en-1-one
CID 6437599
1-(5,5-Dimethylcyclohexen-1-yl)pent-4-en-1-one
CID 92606
1,4-Dimethyl-3-cyclohexenyl methyl ketone
CID 65289
Dihydrodehydro-beta-ionone
CID 577126

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-4-(3-oxobut-1-enylidene)cyclohex-2-en-1-one?
The IUPAC name of 3,5,5-trimethyl-4-(3-oxobut-1-enylidene)cyclohex-2-en-1-one (CID 527058) is 3,5,5-trimethyl-4-(3-oxobut-1-enylidene)cyclohex-2-en-1-one.
What is the SMILES notation for 3,5,5-trimethyl-4-(3-oxobut-1-enylidene)cyclohex-2-en-1-one?
The canonical SMILES for 3,5,5-trimethyl-4-(3-oxobut-1-enylidene)cyclohex-2-en-1-one is CC(=O)C=C=C1C(C)=CC(=O)CC1(C)C.
What is the InChIKey of 3,5,5-trimethyl-4-(3-oxobut-1-enylidene)cyclohex-2-en-1-one?
The InChIKey is ZZPXHSDKXJDLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5,7H,8H2,1-4H3.
What are the key properties of 3,5,5-trimethyl-4-(3-oxobut-1-enylidene)cyclohex-2-en-1-one?
3,5,5-trimethyl-4-(3-oxobut-1-enylidene)cyclohex-2-en-1-one has a molecular weight of 204.27 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-4-(3-oxobut-1-enylidene)cyclohex-2-en-1-one is sourced from PubChem (CID 527058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).