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

C12H18O2 — CID 15359269

IUPAC1-(3-but-3-enyl-3-methyloxiran-2-yl)-3-methylbut-3-en-1-one
SMILESC=CCCC1(C)OC1C(=O)CC(=C)C
InChIInChI=1S/C12H18O2/c1-5-6-7-12(4)11(14-12)10(13)8-9(2)3/h5,11H,1-2,6-8H2,3-4H3
InChIKeyUJSGAPHVDLGTED-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.65
Rot. Bonds6

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

1-(3-but-3-enyl-3-methyloxiran-2-yl)-3-methylbut-3-en-1-one (PubChem CID 15359269) 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)-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-(3-but-3-enyl-3-methyloxiran-2-yl)-3-methylbut-3-en-1-one
PubChem CID15359269
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(3-but-3-enyl-3-methyloxiran-2-yl)-3-methylbut-3-en-1-one
SMILESC=CCCC1(C)OC1C(=O)CC(=C)C
InChIInChI=1S/C12H18O2/c1-5-6-7-12(4)11(14-12)10(13)8-9(2)3/h5,11H,1-2,6-8H2,3-4H3
InChIKeyUJSGAPHVDLGTED-UHFFFAOYSA-N
XLogP2.65
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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'}

Analyze 1-(3-but-3-enyl-3-methyloxiran-2-yl)-3-methylbut-3-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-5-en-2-one
CID 171346100
(1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde
CID 162992712
Ethanone, 1-[3-methyl-3-(4-methyl-3-pentenyl)oxiranyl]-
CID 536459
4-(3-But-3-enyl-3-methyloxiran-2-yl)-4-oxobutanal
CID 134893579
(E)-1-(3-butyl-2-methyloxiran-2-yl)hept-2-en-1-one
CID 139265604
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
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
2-Methyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one
CID 10678695
1-(3-But-3-enyl-3-propan-2-yloxiran-2-yl)ethanone
CID 10749955

Frequently Asked Questions

What is the IUPAC name of 1-(3-but-3-enyl-3-methyloxiran-2-yl)-3-methylbut-3-en-1-one?
The IUPAC name of 1-(3-but-3-enyl-3-methyloxiran-2-yl)-3-methylbut-3-en-1-one (CID 15359269) is 1-(3-but-3-enyl-3-methyloxiran-2-yl)-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-(3-but-3-enyl-3-methyloxiran-2-yl)-3-methylbut-3-en-1-one?
The canonical SMILES for 1-(3-but-3-enyl-3-methyloxiran-2-yl)-3-methylbut-3-en-1-one is C=CCCC1(C)OC1C(=O)CC(=C)C.
What is the InChIKey of 1-(3-but-3-enyl-3-methyloxiran-2-yl)-3-methylbut-3-en-1-one?
The InChIKey is UJSGAPHVDLGTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-6-7-12(4)11(14-12)10(13)8-9(2)3/h5,11H,1-2,6-8H2,3-4H3.
What are the key properties of 1-(3-but-3-enyl-3-methyloxiran-2-yl)-3-methylbut-3-en-1-one?
1-(3-but-3-enyl-3-methyloxiran-2-yl)-3-methylbut-3-en-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.65, 6 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)-3-methylbut-3-en-1-one is sourced from PubChem (CID 15359269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).