3-but-3-enoyl-2,4,4-trimethylcyclohex-2-en-1-one

C13H18O2 — CID 14676450

IUPAC3-but-3-enoyl-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=CCC(=O)C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5H,1,6-8H2,2-4H3
InChIKeyHNBGRATZAHBBEJ-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.84
Rot. Bonds3

About 3-but-3-enoyl-2,4,4-trimethylcyclohex-2-en-1-one

3-but-3-enoyl-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 14676450) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-but-3-enoyl-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-but-3-enoyl-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID14676450
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3-but-3-enoyl-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=CCC(=O)C1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5H,1,6-8H2,2-4H3
InChIKeyHNBGRATZAHBBEJ-UHFFFAOYSA-N
XLogP2.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Isophorone
CID 6544
(+)-Nootkatone
CID 1268142
Canthaxanthin
CID 5281227
beta-DAMASCONE
CID 5374527
Ketoisophorone
CID 62374
DIHYDRO-beta-IONONE
CID 519382
alpha-Damascone
CID 520506
(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-but-3-enoyl-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-but-3-enoyl-2,4,4-trimethylcyclohex-2-en-1-one (CID 14676450) is 3-but-3-enoyl-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-but-3-enoyl-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-but-3-enoyl-2,4,4-trimethylcyclohex-2-en-1-one is C=CCC(=O)C1=C(C)C(=O)CCC1(C)C.
What is the InChIKey of 3-but-3-enoyl-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is HNBGRATZAHBBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5H,1,6-8H2,2-4H3.
What are the key properties of 3-but-3-enoyl-2,4,4-trimethylcyclohex-2-en-1-one?
3-but-3-enoyl-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enoyl-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 14676450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).