2-but-3-enyl-2-methylfuran-3-one

C9H12O2 — CID 86214870

IUPAC2-but-3-enyl-2-methylfuran-3-one
SMILESC=CCCC1(C)OC=CC1=O
InChIInChI=1S/C9H12O2/c1-3-4-6-9(2)8(10)5-7-11-9/h3,5,7H,1,4,6H2,2H3
InChIKeyBIGRWMNEENXCOI-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.82
Rot. Bonds3

About 2-but-3-enyl-2-methylfuran-3-one

2-but-3-enyl-2-methylfuran-3-one (PubChem CID 86214870) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-but-3-enyl-2-methylfuran-3-one.

Molecular Properties

Compound Name2-but-3-enyl-2-methylfuran-3-one
PubChem CID86214870
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-but-3-enyl-2-methylfuran-3-one
SMILESC=CCCC1(C)OC=CC1=O
InChIInChI=1S/C9H12O2/c1-3-4-6-9(2)8(10)5-7-11-9/h3,5,7H,1,4,6H2,2H3
InChIKeyBIGRWMNEENXCOI-UHFFFAOYSA-N
XLogP1.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.82
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

1-Oxaspiro[4.4]non-2-en-4-one
CID 57080470
Acetyl-methyl-dihydropyran
CID 20314083
(2S)-2-Acetyl-2-methyl-2,3-dihydro-4H-pyran-4-one
CID 45085988
2-Ethyl-2-methylfuran-3-one
CID 13696248
1-(2-methyl-3H-furan-2-yl)propan-2-one
CID 15820235
2-Methyl-2-propylfuran-3-one
CID 134497670
2-(2-Methylpropyl)furan-3-one
CID 139707457
2-Methyl-2-(2-methylprop-2-enyl)furan-3-one
CID 140287324
2-(2,2-Dimethylpropanoyl)furan-3-one
CID 141165299
bis(2-methyl-3H-furan-2-yl)methanone
CID 174880617
2-propyl-3H-furan-2-carbaldehyde
CID 174899307
Ethanone, 1-[2,3-dihydro-3-(1-methylethyl)-2-furanyl]-
CID 12501909

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-2-methylfuran-3-one?
The IUPAC name of 2-but-3-enyl-2-methylfuran-3-one (CID 86214870) is 2-but-3-enyl-2-methylfuran-3-one.
What is the SMILES notation for 2-but-3-enyl-2-methylfuran-3-one?
The canonical SMILES for 2-but-3-enyl-2-methylfuran-3-one is C=CCCC1(C)OC=CC1=O.
What is the InChIKey of 2-but-3-enyl-2-methylfuran-3-one?
The InChIKey is BIGRWMNEENXCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-4-6-9(2)8(10)5-7-11-9/h3,5,7H,1,4,6H2,2H3.
What are the key properties of 2-but-3-enyl-2-methylfuran-3-one?
2-but-3-enyl-2-methylfuran-3-one has a molecular weight of 152.19 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-2-methylfuran-3-one is sourced from PubChem (CID 86214870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).