1-(3-but-3-enyl-3-methyloxiran-2-yl)pent-4-en-1-one

C12H18O2 — CID 15359266

IUPAC1-(3-but-3-enyl-3-methyloxiran-2-yl)pent-4-en-1-one
SMILESC=CCCC(=O)C1OC1(C)CCC=C
InChIInChI=1S/C12H18O2/c1-4-6-8-10(13)11-12(3,14-11)9-7-5-2/h4-5,11H,1-2,6-9H2,3H3
InChIKeyJVDBVCXZWUYQHY-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.65
Rot. Bonds7

About 1-(3-but-3-enyl-3-methyloxiran-2-yl)pent-4-en-1-one

1-(3-but-3-enyl-3-methyloxiran-2-yl)pent-4-en-1-one (PubChem CID 15359266) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(3-but-3-enyl-3-methyloxiran-2-yl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(3-but-3-enyl-3-methyloxiran-2-yl)pent-4-en-1-one
PubChem CID15359266
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(3-but-3-enyl-3-methyloxiran-2-yl)pent-4-en-1-one
SMILESC=CCCC(=O)C1OC1(C)CCC=C
InChIInChI=1S/C12H18O2/c1-4-6-8-10(13)11-12(3,14-11)9-7-5-2/h4-5,11H,1-2,6-9H2,3H3
InChIKeyJVDBVCXZWUYQHY-UHFFFAOYSA-N
XLogP2.65
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethanone, 1-[3-methyl-3-(4-methyl-3-pentenyl)oxiranyl]-
CID 536459
(2R)-2-oct-7-enyloxirane-2-carbaldehyde
CID 124702562
4-(3-But-3-enyl-3-methyloxiran-2-yl)-4-oxobutanal
CID 134893579
5-(2-Methylpropyl)-2-prop-2-enyloxolan-3-one
CID 135042256
(E)-1-(3-butyl-2-methyloxiran-2-yl)hept-2-en-1-one
CID 139265604
8-(2-Acetyloxiran-2-yl)-6,6-dimethylocta-3,4-dien-2-one
CID 539293
1-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethanone
CID 639017
1-(3-But-3-enyl-3-methyloxiran-2-yl)ethanone
CID 10487078
1-(3-Methyl-3-prop-2-enyloxiran-2-yl)propan-1-one
CID 10487079
1-(3-Methyl-3-prop-2-enyloxiran-2-yl)ethanone
CID 10510940
2,2-Dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one
CID 10535440
1-(3-Ethyl-3-pent-4-en-2-yloxiran-2-yl)ethanone
CID 10631290

Frequently Asked Questions

What is the IUPAC name of 1-(3-but-3-enyl-3-methyloxiran-2-yl)pent-4-en-1-one?
The IUPAC name of 1-(3-but-3-enyl-3-methyloxiran-2-yl)pent-4-en-1-one (CID 15359266) is 1-(3-but-3-enyl-3-methyloxiran-2-yl)pent-4-en-1-one.
What is the SMILES notation for 1-(3-but-3-enyl-3-methyloxiran-2-yl)pent-4-en-1-one?
The canonical SMILES for 1-(3-but-3-enyl-3-methyloxiran-2-yl)pent-4-en-1-one is C=CCCC(=O)C1OC1(C)CCC=C.
What is the InChIKey of 1-(3-but-3-enyl-3-methyloxiran-2-yl)pent-4-en-1-one?
The InChIKey is JVDBVCXZWUYQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-6-8-10(13)11-12(3,14-11)9-7-5-2/h4-5,11H,1-2,6-9H2,3H3.
What are the key properties of 1-(3-but-3-enyl-3-methyloxiran-2-yl)pent-4-en-1-one?
1-(3-but-3-enyl-3-methyloxiran-2-yl)pent-4-en-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-but-3-enyl-3-methyloxiran-2-yl)pent-4-en-1-one is sourced from PubChem (CID 15359266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).