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

C22H30O3 — CID 11198667

IUPAC2-methoxy-3,5-dimethyl-6-[(2E,4Z,6E,8E)-4,6,8-trimethylundeca-2,4,6,8-tetraen-2-yl]pyran-4-one
SMILESCC/C=C(C)/C=C(C)/C=C(C)\C=C(/C)c1oc(OC)c(C)c(=O)c1C
InChIInChI=1S/C22H30O3/c1-9-10-14(2)11-15(3)12-16(4)13-17(5)21-18(6)20(23)19(7)22(24-8)25-21/h10-13H,9H2,1-8H3/b14-10+,15-11+,16-12-,17-13+
InChIKeyLPJARWCVCZFBKP-FSAXCFAZSA-N
MW342.48 g/mol
LogP5.92
Rot. Bonds6

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

2-methoxy-3,5-dimethyl-6-[(2E,4Z,6E,8E)-4,6,8-trimethylundeca-2,4,6,8-tetraen-2-yl]pyran-4-one (PubChem CID 11198667) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 2-methoxy-3,5-dimethyl-6-[(2E,4Z,6E,8E)-4,6,8-trimethylundeca-2,4,6,8-tetraen-2-yl]pyran-4-one.

Molecular Properties

Compound Name2-methoxy-3,5-dimethyl-6-[(2E,4Z,6E,8E)-4,6,8-trimethylundeca-2,4,6,8-tetraen-2-yl]pyran-4-one
PubChem CID11198667
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name2-methoxy-3,5-dimethyl-6-[(2E,4Z,6E,8E)-4,6,8-trimethylundeca-2,4,6,8-tetraen-2-yl]pyran-4-one
SMILESCC/C=C(C)/C=C(C)/C=C(C)\C=C(/C)c1oc(OC)c(C)c(=O)c1C
InChIInChI=1S/C22H30O3/c1-9-10-14(2)11-15(3)12-16(4)13-17(5)21-18(6)20(23)19(7)22(24-8)25-21/h10-13H,9H2,1-8H3/b14-10+,15-11+,16-12-,17-13+
InChIKeyLPJARWCVCZFBKP-FSAXCFAZSA-N
XLogP5.92
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.92
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,4Z,6E,8E)-4,6,8-trimethylundeca-2,4,6,8-tetraen-2-yl]pyran-4-one?
The IUPAC name of 2-methoxy-3,5-dimethyl-6-[(2E,4Z,6E,8E)-4,6,8-trimethylundeca-2,4,6,8-tetraen-2-yl]pyran-4-one (CID 11198667) is 2-methoxy-3,5-dimethyl-6-[(2E,4Z,6E,8E)-4,6,8-trimethylundeca-2,4,6,8-tetraen-2-yl]pyran-4-one.
What is the SMILES notation for 2-methoxy-3,5-dimethyl-6-[(2E,4Z,6E,8E)-4,6,8-trimethylundeca-2,4,6,8-tetraen-2-yl]pyran-4-one?
The canonical SMILES for 2-methoxy-3,5-dimethyl-6-[(2E,4Z,6E,8E)-4,6,8-trimethylundeca-2,4,6,8-tetraen-2-yl]pyran-4-one is CC/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-[(2E,4Z,6E,8E)-4,6,8-trimethylundeca-2,4,6,8-tetraen-2-yl]pyran-4-one?
The InChIKey is LPJARWCVCZFBKP-FSAXCFAZSA-N. The full InChI is InChI=1S/C22H30O3/c1-9-10-14(2)11-15(3)12-16(4)13-17(5)21-18(6)20(23)19(7)22(24-8)25-21/h10-13H,9H2,1-8H3/b14-10+,15-11+,16-12-,17-13+.
What are the key properties of 2-methoxy-3,5-dimethyl-6-[(2E,4Z,6E,8E)-4,6,8-trimethylundeca-2,4,6,8-tetraen-2-yl]pyran-4-one?
2-methoxy-3,5-dimethyl-6-[(2E,4Z,6E,8E)-4,6,8-trimethylundeca-2,4,6,8-tetraen-2-yl]pyran-4-one has a molecular weight of 342.48 g/mol, XLogP of 5.92, 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,4Z,6E,8E)-4,6,8-trimethylundeca-2,4,6,8-tetraen-2-yl]pyran-4-one is sourced from PubChem (CID 11198667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).