1-(3-but-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one

C12H20O2 — CID 10821734

IUPAC1-(3-but-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one
SMILESC=CCCC1(C)OC1C(=O)C(C)(C)C
InChIInChI=1S/C12H20O2/c1-6-7-8-12(5)10(14-12)9(13)11(2,3)4/h6,10H,1,7-8H2,2-5H3
InChIKeySAXYLUBLVPAKRZ-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.73
Rot. Bonds4

About 1-(3-but-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one

1-(3-but-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one (PubChem CID 10821734) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(3-but-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(3-but-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one
PubChem CID10821734
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-(3-but-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one
SMILESC=CCCC1(C)OC1C(=O)C(C)(C)C
InChIInChI=1S/C12H20O2/c1-6-7-8-12(5)10(14-12)9(13)11(2,3)4/h6,10H,1,7-8H2,2-5H3
InChIKeySAXYLUBLVPAKRZ-UHFFFAOYSA-N
XLogP2.73
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.73
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

Epoxyartemisia ketone
CID 11816089
(1R,3E,7E,11R)-5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde
CID 162992712
1-[(2S)-3,3-dimethyloxiran-2-yl]-2,2-dimethylbut-3-en-1-one
CID 163189390
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
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-but-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(3-but-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one (CID 10821734) is 1-(3-but-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(3-but-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(3-but-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one is C=CCCC1(C)OC1C(=O)C(C)(C)C.
What is the InChIKey of 1-(3-but-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one?
The InChIKey is SAXYLUBLVPAKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-6-7-8-12(5)10(14-12)9(13)11(2,3)4/h6,10H,1,7-8H2,2-5H3.
What are the key properties of 1-(3-but-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one?
1-(3-but-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.73, 4 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)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 10821734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).