3-(2-methylprop-2-enyl)oxan-4-one

C9H14O2 — CID 103847469

IUPAC3-(2-methylprop-2-enyl)oxan-4-one
SMILESC=C(C)CC1COCCC1=O
InChIInChI=1S/C9H14O2/c1-7(2)5-8-6-11-4-3-9(8)10/h8H,1,3-6H2,2H3
InChIKeyATFNTNVGVHQJJT-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.56
Rot. Bonds2

About 3-(2-methylprop-2-enyl)oxan-4-one

3-(2-methylprop-2-enyl)oxan-4-one (PubChem CID 103847469) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-(2-methylprop-2-enyl)oxan-4-one.

Molecular Properties

Compound Name3-(2-methylprop-2-enyl)oxan-4-one
PubChem CID103847469
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-(2-methylprop-2-enyl)oxan-4-one
SMILESC=C(C)CC1COCCC1=O
InChIInChI=1S/C9H14O2/c1-7(2)5-8-6-11-4-3-9(8)10/h8H,1,3-6H2,2H3
InChIKeyATFNTNVGVHQJJT-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
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

3-allyltetrahydro-4H-pyran-4-one
CID 21077908
3-Methoxy-1-(4-methylidenecyclohexyl)propan-1-one
CID 59992626
1-(Oxan-3-yl)hex-5-en-1-one
CID 65332012
3-(pent-4-en-1-yl)tetrahydro-4H-pyran-4-one
CID 66579569
3-Methyl-1-(oxan-4-yl)but-3-en-2-one
CID 103446436
(3S)-3-prop-2-enyloxan-4-one
CID 130367448
(3R)-3-prop-2-enyloxan-4-one
CID 130367594
(2S)-2-methyl-4-methylideneoxane-3-carbaldehyde
CID 142879078
2-Methyl-5-(oxan-4-yl)pent-1-en-3-one
CID 157267218
1-(Oxan-3-yl)pent-4-en-1-one
CID 65331950
1-(Oxan-3-yl)but-3-en-1-one
CID 65332499
3-Methylidene-1-(oxolan-3-yl)pentan-1-one
CID 66043837

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enyl)oxan-4-one?
The IUPAC name of 3-(2-methylprop-2-enyl)oxan-4-one (CID 103847469) is 3-(2-methylprop-2-enyl)oxan-4-one.
What is the SMILES notation for 3-(2-methylprop-2-enyl)oxan-4-one?
The canonical SMILES for 3-(2-methylprop-2-enyl)oxan-4-one is C=C(C)CC1COCCC1=O.
What is the InChIKey of 3-(2-methylprop-2-enyl)oxan-4-one?
The InChIKey is ATFNTNVGVHQJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-7(2)5-8-6-11-4-3-9(8)10/h8H,1,3-6H2,2H3.
What are the key properties of 3-(2-methylprop-2-enyl)oxan-4-one?
3-(2-methylprop-2-enyl)oxan-4-one has a molecular weight of 154.21 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enyl)oxan-4-one is sourced from PubChem (CID 103847469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).