3-prop-1-en-2-yloxan-4-one

C8H12O2 — CID 130031660

IUPAC3-prop-1-en-2-yloxan-4-one
SMILESC=C(C)C1COCCC1=O
InChIInChI=1S/C8H12O2/c1-6(2)7-5-10-4-3-8(7)9/h7H,1,3-5H2,2H3
InChIKeyPQNDDFFZPYSWKR-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.17
Rot. Bonds1

About 3-prop-1-en-2-yloxan-4-one

3-prop-1-en-2-yloxan-4-one (PubChem CID 130031660) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 3-prop-1-en-2-yloxan-4-one.

Molecular Properties

Compound Name3-prop-1-en-2-yloxan-4-one
PubChem CID130031660
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name3-prop-1-en-2-yloxan-4-one
SMILESC=C(C)C1COCCC1=O
InChIInChI=1S/C8H12O2/c1-6(2)7-5-10-4-3-8(7)9/h7H,1,3-5H2,2H3
InChIKeyPQNDDFFZPYSWKR-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-prop-1-en-2-yloxan-4-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

3-allyltetrahydro-4H-pyran-4-one
CID 21077908
3-But-2-enyloxan-4-one
CID 53728683
3-[(E)-but-2-enyl]oxan-4-one
CID 67770561
2-Methyl-1-(oxan-4-yl)prop-2-en-1-one
CID 79190488
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxan-4-one
CID 126626627
(3S)-3-prop-2-enyloxan-4-one
CID 130367448
(3R)-3-prop-2-enyloxan-4-one
CID 130367594
1-(2,5-Dimethyl-3-oxohex-5-enoxy)-2,5-dimethylhex-5-en-3-one
CID 140688066
(2S)-2-methyl-4-methylideneoxane-3-carbaldehyde
CID 142879078
3-Methylidene-1-(oxan-3-yl)pentan-1-one
CID 66043839
3-Methyl-1-(oxan-4-yl)but-3-en-1-one
CID 79177143
3-Methyl-1-(oxan-3-yl)but-3-en-1-one
CID 79177352

Frequently Asked Questions

What is the IUPAC name of 3-prop-1-en-2-yloxan-4-one?
The IUPAC name of 3-prop-1-en-2-yloxan-4-one (CID 130031660) is 3-prop-1-en-2-yloxan-4-one.
What is the SMILES notation for 3-prop-1-en-2-yloxan-4-one?
The canonical SMILES for 3-prop-1-en-2-yloxan-4-one is C=C(C)C1COCCC1=O.
What is the InChIKey of 3-prop-1-en-2-yloxan-4-one?
The InChIKey is PQNDDFFZPYSWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-6(2)7-5-10-4-3-8(7)9/h7H,1,3-5H2,2H3.
What are the key properties of 3-prop-1-en-2-yloxan-4-one?
3-prop-1-en-2-yloxan-4-one has a molecular weight of 140.18 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-1-en-2-yloxan-4-one is sourced from PubChem (CID 130031660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).