3-methoxy-2-(4-methylpent-3-enyl)pyran-4-one

C12H16O3 — CID 11095827

IUPAC3-methoxy-2-(4-methylpent-3-enyl)pyran-4-one
SMILESCOc1c(CCC=C(C)C)occc1=O
InChIInChI=1S/C12H16O3/c1-9(2)5-4-6-11-12(14-3)10(13)7-8-15-11/h5,7-8H,4,6H2,1-3H3
InChIKeyBJXMDLJCQYPKCC-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.55
Rot. Bonds4

About 3-methoxy-2-(4-methylpent-3-enyl)pyran-4-one

3-methoxy-2-(4-methylpent-3-enyl)pyran-4-one (PubChem CID 11095827) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-methoxy-2-(4-methylpent-3-enyl)pyran-4-one.

Molecular Properties

Compound Name3-methoxy-2-(4-methylpent-3-enyl)pyran-4-one
PubChem CID11095827
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-methoxy-2-(4-methylpent-3-enyl)pyran-4-one
SMILESCOc1c(CCC=C(C)C)occc1=O
InChIInChI=1S/C12H16O3/c1-9(2)5-4-6-11-12(14-3)10(13)7-8-15-11/h5,7-8H,4,6H2,1-3H3
InChIKeyBJXMDLJCQYPKCC-UHFFFAOYSA-N
XLogP2.55
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(4-methylpent-3-enyl)pyran-4-one?
The IUPAC name of 3-methoxy-2-(4-methylpent-3-enyl)pyran-4-one (CID 11095827) is 3-methoxy-2-(4-methylpent-3-enyl)pyran-4-one.
What is the SMILES notation for 3-methoxy-2-(4-methylpent-3-enyl)pyran-4-one?
The canonical SMILES for 3-methoxy-2-(4-methylpent-3-enyl)pyran-4-one is COc1c(CCC=C(C)C)occc1=O.
What is the InChIKey of 3-methoxy-2-(4-methylpent-3-enyl)pyran-4-one?
The InChIKey is BJXMDLJCQYPKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-9(2)5-4-6-11-12(14-3)10(13)7-8-15-11/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 3-methoxy-2-(4-methylpent-3-enyl)pyran-4-one?
3-methoxy-2-(4-methylpent-3-enyl)pyran-4-one has a molecular weight of 208.26 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(4-methylpent-3-enyl)pyran-4-one is sourced from PubChem (CID 11095827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).