5-methyl-3-prop-2-enyloxan-2-one

C9H14O2 — CID 123319317

IUPAC5-methyl-3-prop-2-enyloxan-2-one
SMILESC=CCC1CC(C)COC1=O
InChIInChI=1S/C9H14O2/c1-3-4-8-5-7(2)6-11-9(8)10/h3,7-8H,1,4-6H2,2H3
InChIKeyTYRSSWAQOGXSKI-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.76
Rot. Bonds2

About 5-methyl-3-prop-2-enyloxan-2-one

5-methyl-3-prop-2-enyloxan-2-one (PubChem CID 123319317) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 5-methyl-3-prop-2-enyloxan-2-one.

Molecular Properties

Compound Name5-methyl-3-prop-2-enyloxan-2-one
PubChem CID123319317
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name5-methyl-3-prop-2-enyloxan-2-one
SMILESC=CCC1CC(C)COC1=O
InChIInChI=1S/C9H14O2/c1-3-4-8-5-7(2)6-11-9(8)10/h3,7-8H,1,4-6H2,2H3
InChIKeyTYRSSWAQOGXSKI-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-methyl-3-prop-2-enyloxan-2-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

(3R,5R)-3,5-dimethyloxan-2-one
CID 12759371
(3R)-3-prop-2-enyloxan-4-one
CID 130367594
(3R,5S)-5-methyl-3-prop-2-enylpyrrolidin-2-one
CID 55300790
5-methylidene-3-prop-2-enyloxolan-2-one
CID 59050416
3-(2-methylpropyl)oxetan-2-one
CID 23090013
(3S,5R)-5-(4-fluoro-3-methylphenyl)-3-prop-2-enyloxolan-2-one
CID 59568768
5-ethenyl-3-hydroxy-4-prop-2-enyloxan-2-one
CID 130145291
(1R,5S)-6,6-dimethyl-3-prop-2-enylbicyclo[3.1.1]heptan-2-one
CID 14396080
(3aR,7S,7aS)-7-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 139266003
3-ethyl-5-[(E)-prop-1-enyl]oxan-2-one
CID 89207968
(3S)-3-prop-2-enyl-2,3-dihydrochromen-4-one
CID 177402596
tert-butyl 2-[(3R)-4-oxo-5-prop-2-enyloxan-3-yl]acetate
CID 134167886

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-prop-2-enyloxan-2-one?
The IUPAC name of 5-methyl-3-prop-2-enyloxan-2-one (CID 123319317) is 5-methyl-3-prop-2-enyloxan-2-one.
What is the SMILES notation for 5-methyl-3-prop-2-enyloxan-2-one?
The canonical SMILES for 5-methyl-3-prop-2-enyloxan-2-one is C=CCC1CC(C)COC1=O.
What is the InChIKey of 5-methyl-3-prop-2-enyloxan-2-one?
The InChIKey is TYRSSWAQOGXSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-4-8-5-7(2)6-11-9(8)10/h3,7-8H,1,4-6H2,2H3.
What are the key properties of 5-methyl-3-prop-2-enyloxan-2-one?
5-methyl-3-prop-2-enyloxan-2-one has a molecular weight of 154.21 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-prop-2-enyloxan-2-one is sourced from PubChem (CID 123319317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).