(4Z)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one

C13H18O — CID 6437349

IUPAC(4Z)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
SMILESC/C=C\C=C1/C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5-,12-7+
InChIKeyCBQXHTWJSZXYSK-UNKATYBDSA-N
MW190.29 g/mol
LogP3.43
Rot. Bonds1

About (4Z)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one

(4Z)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 6437349) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (4Z)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4Z)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID6437349
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(4Z)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
SMILESC/C=C\C=C1/C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5-,12-7+
InChIKeyCBQXHTWJSZXYSK-UNKATYBDSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Isophorone
CID 6544
Canthaxanthin
CID 5281227
beta-Damascenone
CID 5366074
beta-DAMASCONE
CID 5374527
Ketoisophorone
CID 62374
Beta methyl ionone
CID 5375218
alpha-Damascone
CID 520506
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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of (4Z)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one (CID 6437349) is (4Z)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4Z)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (4Z)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one is C/C=C\C=C1/C(C)=CC(=O)CC1(C)C.
What is the InChIKey of (4Z)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is CBQXHTWJSZXYSK-UNKATYBDSA-N. The full InChI is InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3/b6-5-,12-7+.
What are the key properties of (4Z)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one?
(4Z)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 190.29 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(Z)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 6437349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).