4-methoxy-5-methyl-6-[(1E,3E,5E,7E,9E,11E)-7,9,11-trimethyltrideca-1,3,5,7,9,11-hexaenyl]pyran-2-one

C23H28O3 — CID 6397187

IUPAC4-methoxy-5-methyl-6-[(1E,3E,5E,7E,9E,11E)-7,9,11-trimethyltrideca-1,3,5,7,9,11-hexaenyl]pyran-2-one
SMILESC/C=C(C)/C=C(C)/C=C(C)/C=C/C=C/C=C/c1oc(=O)cc(OC)c1C
InChIInChI=1S/C23H28O3/c1-7-17(2)14-19(4)15-18(3)12-10-8-9-11-13-21-20(5)22(25-6)16-23(24)26-21/h7-16H,1-6H3/b9-8+,12-10+,13-11+,17-7+,18-15+,19-14+
InChIKeyOYWYCUVDFLSMOF-JLQIEDEZSA-N
MW352.47 g/mol
LogP5.94
Rot. Bonds7

About 4-methoxy-5-methyl-6-[(1E,3E,5E,7E,9E,11E)-7,9,11-trimethyltrideca-1,3,5,7,9,11-hexaenyl]pyran-2-one

4-methoxy-5-methyl-6-[(1E,3E,5E,7E,9E,11E)-7,9,11-trimethyltrideca-1,3,5,7,9,11-hexaenyl]pyran-2-one (PubChem CID 6397187) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is 4-methoxy-5-methyl-6-[(1E,3E,5E,7E,9E,11E)-7,9,11-trimethyltrideca-1,3,5,7,9,11-hexaenyl]pyran-2-one.

Molecular Properties

Compound Name4-methoxy-5-methyl-6-[(1E,3E,5E,7E,9E,11E)-7,9,11-trimethyltrideca-1,3,5,7,9,11-hexaenyl]pyran-2-one
PubChem CID6397187
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name4-methoxy-5-methyl-6-[(1E,3E,5E,7E,9E,11E)-7,9,11-trimethyltrideca-1,3,5,7,9,11-hexaenyl]pyran-2-one
SMILESC/C=C(C)/C=C(C)/C=C(C)/C=C/C=C/C=C/c1oc(=O)cc(OC)c1C
InChIInChI=1S/C23H28O3/c1-7-17(2)14-19(4)15-18(3)12-10-8-9-11-13-21-20(5)22(25-6)16-23(24)26-21/h7-16H,1-6H3/b9-8+,12-10+,13-11+,17-7+,18-15+,19-14+
InChIKeyOYWYCUVDFLSMOF-JLQIEDEZSA-N
XLogP5.94
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methoxy-5-methyl-6-[(1E,3E,5E,7E,9E,11E)-7,9,11-trimethyltrideca-1,3,5,7,9,11-hexaenyl]pyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-methyl-6-[(1E,3E,5E,7E,9E,11E)-7,9,11-trimethyltrideca-1,3,5,7,9,11-hexaenyl]pyran-2-one?
The IUPAC name of 4-methoxy-5-methyl-6-[(1E,3E,5E,7E,9E,11E)-7,9,11-trimethyltrideca-1,3,5,7,9,11-hexaenyl]pyran-2-one (CID 6397187) is 4-methoxy-5-methyl-6-[(1E,3E,5E,7E,9E,11E)-7,9,11-trimethyltrideca-1,3,5,7,9,11-hexaenyl]pyran-2-one.
What is the SMILES notation for 4-methoxy-5-methyl-6-[(1E,3E,5E,7E,9E,11E)-7,9,11-trimethyltrideca-1,3,5,7,9,11-hexaenyl]pyran-2-one?
The canonical SMILES for 4-methoxy-5-methyl-6-[(1E,3E,5E,7E,9E,11E)-7,9,11-trimethyltrideca-1,3,5,7,9,11-hexaenyl]pyran-2-one is C/C=C(C)/C=C(C)/C=C(C)/C=C/C=C/C=C/c1oc(=O)cc(OC)c1C.
What is the InChIKey of 4-methoxy-5-methyl-6-[(1E,3E,5E,7E,9E,11E)-7,9,11-trimethyltrideca-1,3,5,7,9,11-hexaenyl]pyran-2-one?
The InChIKey is OYWYCUVDFLSMOF-JLQIEDEZSA-N. The full InChI is InChI=1S/C23H28O3/c1-7-17(2)14-19(4)15-18(3)12-10-8-9-11-13-21-20(5)22(25-6)16-23(24)26-21/h7-16H,1-6H3/b9-8+,12-10+,13-11+,17-7+,18-15+,19-14+.
What are the key properties of 4-methoxy-5-methyl-6-[(1E,3E,5E,7E,9E,11E)-7,9,11-trimethyltrideca-1,3,5,7,9,11-hexaenyl]pyran-2-one?
4-methoxy-5-methyl-6-[(1E,3E,5E,7E,9E,11E)-7,9,11-trimethyltrideca-1,3,5,7,9,11-hexaenyl]pyran-2-one has a molecular weight of 352.47 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-methyl-6-[(1E,3E,5E,7E,9E,11E)-7,9,11-trimethyltrideca-1,3,5,7,9,11-hexaenyl]pyran-2-one is sourced from PubChem (CID 6397187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).