2-methoxy-3,5-dimethyl-6-[(2Z,4Z,6E,8E)-4,6,8-trimethyldeca-2,4,6,8-tetraen-2-yl]pyran-4-one

C21H28O3 — CID 102474892

IUPAC2-methoxy-3,5-dimethyl-6-[(2Z,4Z,6E,8E)-4,6,8-trimethyldeca-2,4,6,8-tetraen-2-yl]pyran-4-one
SMILESC/C=C(C)/C=C(C)/C=C(C)\C=C(\C)c1oc(OC)c(C)c(=O)c1C
InChIInChI=1S/C21H28O3/c1-9-13(2)10-14(3)11-15(4)12-16(5)20-17(6)19(22)18(7)21(23-8)24-20/h9-12H,1-8H3/b13-9+,14-10+,15-11-,16-12-
InChIKeyKRJDRWQBXHWPOD-YDUSYTMISA-N
MW328.45 g/mol
LogP5.53
Rot. Bonds5

About 2-methoxy-3,5-dimethyl-6-[(2Z,4Z,6E,8E)-4,6,8-trimethyldeca-2,4,6,8-tetraen-2-yl]pyran-4-one

2-methoxy-3,5-dimethyl-6-[(2Z,4Z,6E,8E)-4,6,8-trimethyldeca-2,4,6,8-tetraen-2-yl]pyran-4-one (PubChem CID 102474892) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-methoxy-3,5-dimethyl-6-[(2Z,4Z,6E,8E)-4,6,8-trimethyldeca-2,4,6,8-tetraen-2-yl]pyran-4-one.

Molecular Properties

Compound Name2-methoxy-3,5-dimethyl-6-[(2Z,4Z,6E,8E)-4,6,8-trimethyldeca-2,4,6,8-tetraen-2-yl]pyran-4-one
PubChem CID102474892
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name2-methoxy-3,5-dimethyl-6-[(2Z,4Z,6E,8E)-4,6,8-trimethyldeca-2,4,6,8-tetraen-2-yl]pyran-4-one
SMILESC/C=C(C)/C=C(C)/C=C(C)\C=C(\C)c1oc(OC)c(C)c(=O)c1C
InChIInChI=1S/C21H28O3/c1-9-13(2)10-14(3)11-15(4)12-16(5)20-17(6)19(22)18(7)21(23-8)24-20/h9-12H,1-8H3/b13-9+,14-10+,15-11-,16-12-
InChIKeyKRJDRWQBXHWPOD-YDUSYTMISA-N
XLogP5.53
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.53
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-[(2Z,4Z,6E,8E)-4,6,8-trimethyldeca-2,4,6,8-tetraen-2-yl]pyran-4-one?
The IUPAC name of 2-methoxy-3,5-dimethyl-6-[(2Z,4Z,6E,8E)-4,6,8-trimethyldeca-2,4,6,8-tetraen-2-yl]pyran-4-one (CID 102474892) is 2-methoxy-3,5-dimethyl-6-[(2Z,4Z,6E,8E)-4,6,8-trimethyldeca-2,4,6,8-tetraen-2-yl]pyran-4-one.
What is the SMILES notation for 2-methoxy-3,5-dimethyl-6-[(2Z,4Z,6E,8E)-4,6,8-trimethyldeca-2,4,6,8-tetraen-2-yl]pyran-4-one?
The canonical SMILES for 2-methoxy-3,5-dimethyl-6-[(2Z,4Z,6E,8E)-4,6,8-trimethyldeca-2,4,6,8-tetraen-2-yl]pyran-4-one is C/C=C(C)/C=C(C)/C=C(C)\C=C(\C)c1oc(OC)c(C)c(=O)c1C.
What is the InChIKey of 2-methoxy-3,5-dimethyl-6-[(2Z,4Z,6E,8E)-4,6,8-trimethyldeca-2,4,6,8-tetraen-2-yl]pyran-4-one?
The InChIKey is KRJDRWQBXHWPOD-YDUSYTMISA-N. The full InChI is InChI=1S/C21H28O3/c1-9-13(2)10-14(3)11-15(4)12-16(5)20-17(6)19(22)18(7)21(23-8)24-20/h9-12H,1-8H3/b13-9+,14-10+,15-11-,16-12-.
What are the key properties of 2-methoxy-3,5-dimethyl-6-[(2Z,4Z,6E,8E)-4,6,8-trimethyldeca-2,4,6,8-tetraen-2-yl]pyran-4-one?
2-methoxy-3,5-dimethyl-6-[(2Z,4Z,6E,8E)-4,6,8-trimethyldeca-2,4,6,8-tetraen-2-yl]pyran-4-one has a molecular weight of 328.45 g/mol, XLogP of 5.53, 5 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-[(2Z,4Z,6E,8E)-4,6,8-trimethyldeca-2,4,6,8-tetraen-2-yl]pyran-4-one is sourced from PubChem (CID 102474892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).