[2-methoxy-3,5-dimethyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate

C26H40O4 — CID 121399573

IUPAC[2-methoxy-3,5-dimethyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate
SMILESCOC1=C(C)C(=O)C(C)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1OC(C)=O
InChIInChI=1S/C26H40O4/c1-17(2)11-9-12-18(3)13-10-14-19(4)15-16-23-20(5)24(28)21(6)25(29-8)26(23)30-22(7)27/h11,13,15,20,23,26H,9-10,12,14,16H2,1-8H3/b18-13+,19-15+
InChIKeyORPIERPGUNETGV-HQSZAHFGSA-N
MW416.60 g/mol
LogP6.48
Rot. Bonds10

About [2-methoxy-3,5-dimethyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate

[2-methoxy-3,5-dimethyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate (PubChem CID 121399573) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is [2-methoxy-3,5-dimethyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[2-methoxy-3,5-dimethyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate
PubChem CID121399573
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name[2-methoxy-3,5-dimethyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate
SMILESCOC1=C(C)C(=O)C(C)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1OC(C)=O
InChIInChI=1S/C26H40O4/c1-17(2)11-9-12-18(3)13-10-14-19(4)15-16-23-20(5)24(28)21(6)25(29-8)26(23)30-22(7)27/h11,13,15,20,23,26H,9-10,12,14,16H2,1-8H3/b18-13+,19-15+
InChIKeyORPIERPGUNETGV-HQSZAHFGSA-N
XLogP6.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3,5-dimethyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate?
The IUPAC name of [2-methoxy-3,5-dimethyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate (CID 121399573) is [2-methoxy-3,5-dimethyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [2-methoxy-3,5-dimethyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate?
The canonical SMILES for [2-methoxy-3,5-dimethyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate is COC1=C(C)C(=O)C(C)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1OC(C)=O.
What is the InChIKey of [2-methoxy-3,5-dimethyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate?
The InChIKey is ORPIERPGUNETGV-HQSZAHFGSA-N. The full InChI is InChI=1S/C26H40O4/c1-17(2)11-9-12-18(3)13-10-14-19(4)15-16-23-20(5)24(28)21(6)25(29-8)26(23)30-22(7)27/h11,13,15,20,23,26H,9-10,12,14,16H2,1-8H3/b18-13+,19-15+.
What are the key properties of [2-methoxy-3,5-dimethyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate?
[2-methoxy-3,5-dimethyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate has a molecular weight of 416.60 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3,5-dimethyl-4-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 121399573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).