2-methoxy-3,5-dimethyl-6-[(E)-3-methylundec-2-enyl]pyran-4-one

C20H32O3 — CID 10149757

IUPAC2-methoxy-3,5-dimethyl-6-[(E)-3-methylundec-2-enyl]pyran-4-one
SMILESCCCCCCCC/C(C)=C/Cc1oc(OC)c(C)c(=O)c1C
InChIInChI=1S/C20H32O3/c1-6-7-8-9-10-11-12-15(2)13-14-18-16(3)19(21)17(4)20(22-5)23-18/h13H,6-12,14H2,1-5H3/b15-13+
InChIKeyINACFCTUORTUTR-FYWRMAATSA-N
MW320.47 g/mol
LogP5.50
Rot. Bonds10

About 2-methoxy-3,5-dimethyl-6-[(E)-3-methylundec-2-enyl]pyran-4-one

2-methoxy-3,5-dimethyl-6-[(E)-3-methylundec-2-enyl]pyran-4-one (PubChem CID 10149757) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2-methoxy-3,5-dimethyl-6-[(E)-3-methylundec-2-enyl]pyran-4-one.

Molecular Properties

Compound Name2-methoxy-3,5-dimethyl-6-[(E)-3-methylundec-2-enyl]pyran-4-one
PubChem CID10149757
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name2-methoxy-3,5-dimethyl-6-[(E)-3-methylundec-2-enyl]pyran-4-one
SMILESCCCCCCCC/C(C)=C/Cc1oc(OC)c(C)c(=O)c1C
InChIInChI=1S/C20H32O3/c1-6-7-8-9-10-11-12-15(2)13-14-18-16(3)19(21)17(4)20(22-5)23-18/h13H,6-12,14H2,1-5H3/b15-13+
InChIKeyINACFCTUORTUTR-FYWRMAATSA-N
XLogP5.50
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.50
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-methoxy-3,5-dimethyl-6-[(E)-3-methylundec-2-enyl]pyran-4-one?
The IUPAC name of 2-methoxy-3,5-dimethyl-6-[(E)-3-methylundec-2-enyl]pyran-4-one (CID 10149757) is 2-methoxy-3,5-dimethyl-6-[(E)-3-methylundec-2-enyl]pyran-4-one.
What is the SMILES notation for 2-methoxy-3,5-dimethyl-6-[(E)-3-methylundec-2-enyl]pyran-4-one?
The canonical SMILES for 2-methoxy-3,5-dimethyl-6-[(E)-3-methylundec-2-enyl]pyran-4-one is CCCCCCCC/C(C)=C/Cc1oc(OC)c(C)c(=O)c1C.
What is the InChIKey of 2-methoxy-3,5-dimethyl-6-[(E)-3-methylundec-2-enyl]pyran-4-one?
The InChIKey is INACFCTUORTUTR-FYWRMAATSA-N. The full InChI is InChI=1S/C20H32O3/c1-6-7-8-9-10-11-12-15(2)13-14-18-16(3)19(21)17(4)20(22-5)23-18/h13H,6-12,14H2,1-5H3/b15-13+.
What are the key properties of 2-methoxy-3,5-dimethyl-6-[(E)-3-methylundec-2-enyl]pyran-4-one?
2-methoxy-3,5-dimethyl-6-[(E)-3-methylundec-2-enyl]pyran-4-one has a molecular weight of 320.47 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,5-dimethyl-6-[(E)-3-methylundec-2-enyl]pyran-4-one is sourced from PubChem (CID 10149757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).