2-acetyl-3,5-dimethyl-6-(3-methylundec-2-enyl)pyran-4-one

C21H32O3 — CID 163065350

IUPAC2-acetyl-3,5-dimethyl-6-(3-methylundec-2-enyl)pyran-4-one
SMILESCCCCCCCCC(C)=CCc1oc(C(C)=O)c(C)c(=O)c1C
InChIInChI=1S/C21H32O3/c1-6-7-8-9-10-11-12-15(2)13-14-19-16(3)20(23)17(4)21(24-19)18(5)22/h13H,6-12,14H2,1-5H3
InChIKeyODHQMVZJZHOCFO-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.70
Rot. Bonds10

About 2-acetyl-3,5-dimethyl-6-(3-methylundec-2-enyl)pyran-4-one

2-acetyl-3,5-dimethyl-6-(3-methylundec-2-enyl)pyran-4-one (PubChem CID 163065350) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 2-acetyl-3,5-dimethyl-6-(3-methylundec-2-enyl)pyran-4-one.

Molecular Properties

Compound Name2-acetyl-3,5-dimethyl-6-(3-methylundec-2-enyl)pyran-4-one
PubChem CID163065350
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name2-acetyl-3,5-dimethyl-6-(3-methylundec-2-enyl)pyran-4-one
SMILESCCCCCCCCC(C)=CCc1oc(C(C)=O)c(C)c(=O)c1C
InChIInChI=1S/C21H32O3/c1-6-7-8-9-10-11-12-15(2)13-14-19-16(3)20(23)17(4)21(24-19)18(5)22/h13H,6-12,14H2,1-5H3
InChIKeyODHQMVZJZHOCFO-UHFFFAOYSA-N
XLogP5.70
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3,5-dimethyl-6-(3-methylundec-2-enyl)pyran-4-one?
The IUPAC name of 2-acetyl-3,5-dimethyl-6-(3-methylundec-2-enyl)pyran-4-one (CID 163065350) is 2-acetyl-3,5-dimethyl-6-(3-methylundec-2-enyl)pyran-4-one.
What is the SMILES notation for 2-acetyl-3,5-dimethyl-6-(3-methylundec-2-enyl)pyran-4-one?
The canonical SMILES for 2-acetyl-3,5-dimethyl-6-(3-methylundec-2-enyl)pyran-4-one is CCCCCCCCC(C)=CCc1oc(C(C)=O)c(C)c(=O)c1C.
What is the InChIKey of 2-acetyl-3,5-dimethyl-6-(3-methylundec-2-enyl)pyran-4-one?
The InChIKey is ODHQMVZJZHOCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-6-7-8-9-10-11-12-15(2)13-14-19-16(3)20(23)17(4)21(24-19)18(5)22/h13H,6-12,14H2,1-5H3.
What are the key properties of 2-acetyl-3,5-dimethyl-6-(3-methylundec-2-enyl)pyran-4-one?
2-acetyl-3,5-dimethyl-6-(3-methylundec-2-enyl)pyran-4-one has a molecular weight of 332.48 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3,5-dimethyl-6-(3-methylundec-2-enyl)pyran-4-one is sourced from PubChem (CID 163065350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).