3-methyl-4-prop-1-enyloxolan-2-one

C8H12O2 — CID 123677303

IUPAC3-methyl-4-prop-1-enyloxolan-2-one
SMILESCC=CC1COC(=O)C1C
InChIInChI=1S/C8H12O2/c1-3-4-7-5-10-8(9)6(7)2/h3-4,6-7H,5H2,1-2H3
InChIKeyQVARBMTUJPFNHI-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.37
Rot. Bonds1

About 3-methyl-4-prop-1-enyloxolan-2-one

3-methyl-4-prop-1-enyloxolan-2-one (PubChem CID 123677303) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 3-methyl-4-prop-1-enyloxolan-2-one.

Molecular Properties

Compound Name3-methyl-4-prop-1-enyloxolan-2-one
PubChem CID123677303
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name3-methyl-4-prop-1-enyloxolan-2-one
SMILESCC=CC1COC(=O)C1C
InChIInChI=1S/C8H12O2/c1-3-4-7-5-10-8(9)6(7)2/h3-4,6-7H,5H2,1-2H3
InChIKeyQVARBMTUJPFNHI-UHFFFAOYSA-N
XLogP1.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.37
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

4-methyl-5-[(E)-prop-1-enyl]oxan-2-one
CID 89207970
3,4-dimethyloxolan-2-one
CID 15090448
6-[(E)-prop-1-enyl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 101178407
CID 167346588
CID 167346588
4-prop-1-enyloxolan-2-one
CID 85320668
(4R)-4-[(E)-prop-1-enyl]oxolan-2-one
CID 10931438
3-ethyl-5-[(E)-prop-1-enyl]oxan-2-one
CID 89207968
(3R,4R)-4-methyl-5-oxooxolane-3-carboxylic acid
CID 6951610
4-methyl-5-oxooxolane-3-carboxylic acid
CID 166063957
(3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid
CID 6951612
(3S,4R)-3-methyl-4-prop-1-en-2-yloxolan-2-one
CID 10582865
3-methyl-4-(2-sulfanylethyl)oxolan-2-one
CID 170072101

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-prop-1-enyloxolan-2-one?
The IUPAC name of 3-methyl-4-prop-1-enyloxolan-2-one (CID 123677303) is 3-methyl-4-prop-1-enyloxolan-2-one.
What is the SMILES notation for 3-methyl-4-prop-1-enyloxolan-2-one?
The canonical SMILES for 3-methyl-4-prop-1-enyloxolan-2-one is CC=CC1COC(=O)C1C.
What is the InChIKey of 3-methyl-4-prop-1-enyloxolan-2-one?
The InChIKey is QVARBMTUJPFNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-4-7-5-10-8(9)6(7)2/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 3-methyl-4-prop-1-enyloxolan-2-one?
3-methyl-4-prop-1-enyloxolan-2-one has a molecular weight of 140.18 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-prop-1-enyloxolan-2-one is sourced from PubChem (CID 123677303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).