4-but-3-en-2-yl-2,2-dimethyloxolan-3-one

C10H16O2 — CID 130674138

IUPAC4-but-3-en-2-yl-2,2-dimethyloxolan-3-one
SMILESC=CC(C)C1COC(C)(C)C1=O
InChIInChI=1S/C10H16O2/c1-5-7(2)8-6-12-10(3,4)9(8)11/h5,7-8H,1,6H2,2-4H3
InChIKeyXKVLPDIOUIGVEW-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.80
Rot. Bonds2

About 4-but-3-en-2-yl-2,2-dimethyloxolan-3-one

4-but-3-en-2-yl-2,2-dimethyloxolan-3-one (PubChem CID 130674138) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-but-3-en-2-yl-2,2-dimethyloxolan-3-one.

Molecular Properties

Compound Name4-but-3-en-2-yl-2,2-dimethyloxolan-3-one
PubChem CID130674138
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name4-but-3-en-2-yl-2,2-dimethyloxolan-3-one
SMILESC=CC(C)C1COC(C)(C)C1=O
InChIInChI=1S/C10H16O2/c1-5-7(2)8-6-12-10(3,4)9(8)11/h5,7-8H,1,6H2,2-4H3
InChIKeyXKVLPDIOUIGVEW-UHFFFAOYSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.80
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

2-But-3-en-2-yloxolan-3-one
CID 13664543
(4S)-4-(2-methylprop-2-enyl)oxolan-3-one
CID 102262260
2,5-Dimethyl-2-prop-2-enyloxolan-3-one
CID 145998031
2,5-Dimethyl-4-prop-2-enyloxolan-3-one
CID 145998032
2,5-Dimethyl-4,4-bis(prop-2-enyl)oxolan-3-one
CID 145998033
1-(3-Ethyl-3-pent-4-en-2-yloxiran-2-yl)ethanone
CID 10631290
1-(3-But-3-enyl-3-propan-2-yloxiran-2-yl)ethanone
CID 10749955
2,2-Dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]hept-6-en-3-one
CID 89221748
4-(Prop-2-en-1-yl)oxolan-3-one
CID 118008232
2-[(6-Methylcyclohex-3-en-1-yl)methoxy]-1-(oxolan-3-yl)ethanone
CID 104751926
2-Ethoxy-2-methylhept-6-en-3-one
CID 116710083
5-Ethoxy-5-methylhept-1-en-4-one
CID 116746804

Frequently Asked Questions

What is the IUPAC name of 4-but-3-en-2-yl-2,2-dimethyloxolan-3-one?
The IUPAC name of 4-but-3-en-2-yl-2,2-dimethyloxolan-3-one (CID 130674138) is 4-but-3-en-2-yl-2,2-dimethyloxolan-3-one.
What is the SMILES notation for 4-but-3-en-2-yl-2,2-dimethyloxolan-3-one?
The canonical SMILES for 4-but-3-en-2-yl-2,2-dimethyloxolan-3-one is C=CC(C)C1COC(C)(C)C1=O.
What is the InChIKey of 4-but-3-en-2-yl-2,2-dimethyloxolan-3-one?
The InChIKey is XKVLPDIOUIGVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-7(2)8-6-12-10(3,4)9(8)11/h5,7-8H,1,6H2,2-4H3.
What are the key properties of 4-but-3-en-2-yl-2,2-dimethyloxolan-3-one?
4-but-3-en-2-yl-2,2-dimethyloxolan-3-one has a molecular weight of 168.24 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-en-2-yl-2,2-dimethyloxolan-3-one is sourced from PubChem (CID 130674138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).