2-methoxy-3,5-dimethyl-6-[(2E,4E,6E)-4,6,9-trimethyldeca-2,4,6-trien-2-yl]pyran-4-one

C21H30O3 — CID 42636490

IUPAC2-methoxy-3,5-dimethyl-6-[(2E,4E,6E)-4,6,9-trimethyldeca-2,4,6-trien-2-yl]pyran-4-one
SMILESCOc1oc(/C(C)=C/C(C)=C/C(C)=C/CC(C)C)c(C)c(=O)c1C
InChIInChI=1S/C21H30O3/c1-13(2)9-10-14(3)11-15(4)12-16(5)20-17(6)19(22)18(7)21(23-8)24-20/h10-13H,9H2,1-8H3/b14-10+,15-11+,16-12+
InChIKeyYNCJIBRWRCFITN-CESAMCJNSA-N
MW330.47 g/mol
LogP5.61
Rot. Bonds6

About 2-methoxy-3,5-dimethyl-6-[(2E,4E,6E)-4,6,9-trimethyldeca-2,4,6-trien-2-yl]pyran-4-one

2-methoxy-3,5-dimethyl-6-[(2E,4E,6E)-4,6,9-trimethyldeca-2,4,6-trien-2-yl]pyran-4-one (PubChem CID 42636490) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 2-methoxy-3,5-dimethyl-6-[(2E,4E,6E)-4,6,9-trimethyldeca-2,4,6-trien-2-yl]pyran-4-one.

Molecular Properties

Compound Name2-methoxy-3,5-dimethyl-6-[(2E,4E,6E)-4,6,9-trimethyldeca-2,4,6-trien-2-yl]pyran-4-one
PubChem CID42636490
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name2-methoxy-3,5-dimethyl-6-[(2E,4E,6E)-4,6,9-trimethyldeca-2,4,6-trien-2-yl]pyran-4-one
SMILESCOc1oc(/C(C)=C/C(C)=C/C(C)=C/CC(C)C)c(C)c(=O)c1C
InChIInChI=1S/C21H30O3/c1-13(2)9-10-14(3)11-15(4)12-16(5)20-17(6)19(22)18(7)21(23-8)24-20/h10-13H,9H2,1-8H3/b14-10+,15-11+,16-12+
InChIKeyYNCJIBRWRCFITN-CESAMCJNSA-N
XLogP5.61
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,5-dimethyl-6-[(2E,4E,6E)-4,6,9-trimethyldeca-2,4,6-trien-2-yl]pyran-4-one?
The IUPAC name of 2-methoxy-3,5-dimethyl-6-[(2E,4E,6E)-4,6,9-trimethyldeca-2,4,6-trien-2-yl]pyran-4-one (CID 42636490) is 2-methoxy-3,5-dimethyl-6-[(2E,4E,6E)-4,6,9-trimethyldeca-2,4,6-trien-2-yl]pyran-4-one.
What is the SMILES notation for 2-methoxy-3,5-dimethyl-6-[(2E,4E,6E)-4,6,9-trimethyldeca-2,4,6-trien-2-yl]pyran-4-one?
The canonical SMILES for 2-methoxy-3,5-dimethyl-6-[(2E,4E,6E)-4,6,9-trimethyldeca-2,4,6-trien-2-yl]pyran-4-one is COc1oc(/C(C)=C/C(C)=C/C(C)=C/CC(C)C)c(C)c(=O)c1C.
What is the InChIKey of 2-methoxy-3,5-dimethyl-6-[(2E,4E,6E)-4,6,9-trimethyldeca-2,4,6-trien-2-yl]pyran-4-one?
The InChIKey is YNCJIBRWRCFITN-CESAMCJNSA-N. The full InChI is InChI=1S/C21H30O3/c1-13(2)9-10-14(3)11-15(4)12-16(5)20-17(6)19(22)18(7)21(23-8)24-20/h10-13H,9H2,1-8H3/b14-10+,15-11+,16-12+.
What are the key properties of 2-methoxy-3,5-dimethyl-6-[(2E,4E,6E)-4,6,9-trimethyldeca-2,4,6-trien-2-yl]pyran-4-one?
2-methoxy-3,5-dimethyl-6-[(2E,4E,6E)-4,6,9-trimethyldeca-2,4,6-trien-2-yl]pyran-4-one has a molecular weight of 330.47 g/mol, XLogP of 5.61, 6 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-[(2E,4E,6E)-4,6,9-trimethyldeca-2,4,6-trien-2-yl]pyran-4-one is sourced from PubChem (CID 42636490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).