4,4-dimethoxy-3,5-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

C25H40O3 — CID 118674429

IUPAC4,4-dimethoxy-3,5-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCOC1(OC)C(C)=CC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1C
InChIInChI=1S/C25H40O3/c1-18(2)11-9-12-19(3)13-10-14-20(4)15-16-23-22(6)25(27-7,28-8)21(5)17-24(23)26/h11,13,15,17,22-23H,9-10,12,14,16H2,1-8H3/b19-13+,20-15+
InChIKeyQSZPYNHVOFQYBT-YLYRKCBPSA-N
MW388.59 g/mol
LogP6.57
Rot. Bonds10

About 4,4-dimethoxy-3,5-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

4,4-dimethoxy-3,5-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (PubChem CID 118674429) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is 4,4-dimethoxy-3,5-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethoxy-3,5-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
PubChem CID118674429
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name4,4-dimethoxy-3,5-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCOC1(OC)C(C)=CC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1C
InChIInChI=1S/C25H40O3/c1-18(2)11-9-12-19(3)13-10-14-20(4)15-16-23-22(6)25(27-7,28-8)21(5)17-24(23)26/h11,13,15,17,22-23H,9-10,12,14,16H2,1-8H3/b19-13+,20-15+
InChIKeyQSZPYNHVOFQYBT-YLYRKCBPSA-N
XLogP6.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-3,5-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethoxy-3,5-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (CID 118674429) is 4,4-dimethoxy-3,5-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethoxy-3,5-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethoxy-3,5-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is COC1(OC)C(C)=CC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1C.
What is the InChIKey of 4,4-dimethoxy-3,5-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The InChIKey is QSZPYNHVOFQYBT-YLYRKCBPSA-N. The full InChI is InChI=1S/C25H40O3/c1-18(2)11-9-12-19(3)13-10-14-20(4)15-16-23-22(6)25(27-7,28-8)21(5)17-24(23)26/h11,13,15,17,22-23H,9-10,12,14,16H2,1-8H3/b19-13+,20-15+.
What are the key properties of 4,4-dimethoxy-3,5-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
4,4-dimethoxy-3,5-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one has a molecular weight of 388.59 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-3,5-dimethyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 118674429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).