3-(3-methylbut-3-enyl)oxan-4-one

C10H16O2 — CID 106468752

IUPAC3-(3-methylbut-3-enyl)oxan-4-one
SMILESC=C(C)CCC1COCCC1=O
InChIInChI=1S/C10H16O2/c1-8(2)3-4-9-7-12-6-5-10(9)11/h9H,1,3-7H2,2H3
InChIKeyMWUNAELCNPRGDT-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.95
Rot. Bonds3

About 3-(3-methylbut-3-enyl)oxan-4-one

3-(3-methylbut-3-enyl)oxan-4-one (PubChem CID 106468752) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(3-methylbut-3-enyl)oxan-4-one.

Molecular Properties

Compound Name3-(3-methylbut-3-enyl)oxan-4-one
PubChem CID106468752
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-(3-methylbut-3-enyl)oxan-4-one
SMILESC=C(C)CCC1COCCC1=O
InChIInChI=1S/C10H16O2/c1-8(2)3-4-9-7-12-6-5-10(9)11/h9H,1,3-7H2,2H3
InChIKeyMWUNAELCNPRGDT-UHFFFAOYSA-N
XLogP1.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.95
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-(3-methylbut-3-enyl)cyclohexan-1-one
CID 11217447
3-[2-(2-hydroxyethoxy)ethyl]oxan-4-one
CID 106468906
3-[(dimethylamino)methyl]oxan-4-one
CID 15050158
(3R)-3-prop-2-enyloxan-4-one
CID 130367594
3-(2-propylsulfonylethyl)oxan-4-one
CID 106727100
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxan-4-one
CID 103058077
3-[(3-methylpyrrolidin-1-yl)methyl]oxan-4-one
CID 103057762
3-(2,3-dihydroxypropyl)oxan-4-one
CID 106468875
(2R,3R,4R)-2,4-dimethyl-3-(3-methylbut-3-enyl)cyclohexan-1-one
CID 94037637
3-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]oxan-4-one
CID 103058171
3-[[2-(dimethylamino)ethyl-methylamino]methyl]oxan-4-one
CID 103058009
3-[[cyclopropylmethyl(methyl)amino]methyl]oxan-4-one
CID 103057758

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-3-enyl)oxan-4-one?
The IUPAC name of 3-(3-methylbut-3-enyl)oxan-4-one (CID 106468752) is 3-(3-methylbut-3-enyl)oxan-4-one.
What is the SMILES notation for 3-(3-methylbut-3-enyl)oxan-4-one?
The canonical SMILES for 3-(3-methylbut-3-enyl)oxan-4-one is C=C(C)CCC1COCCC1=O.
What is the InChIKey of 3-(3-methylbut-3-enyl)oxan-4-one?
The InChIKey is MWUNAELCNPRGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-8(2)3-4-9-7-12-6-5-10(9)11/h9H,1,3-7H2,2H3.
What are the key properties of 3-(3-methylbut-3-enyl)oxan-4-one?
3-(3-methylbut-3-enyl)oxan-4-one has a molecular weight of 168.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-3-enyl)oxan-4-one is sourced from PubChem (CID 106468752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).