1,2,3,3-tetramethoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexene

C26H44O4 — CID 145001951

IUPAC1,2,3,3-tetramethoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexene
SMILESCOC1=C(OC)C(OC)(OC)C(C)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1
InChIInChI=1S/C26H44O4/c1-19(2)12-10-13-20(3)14-11-15-21(4)16-17-23-18-24(27-6)25(28-7)26(29-8,30-9)22(23)5/h12,14,16,22-23H,10-11,13,15,17-18H2,1-9H3/b20-14+,21-16+
InChIKeyJVZSTNYGWYSTJV-QUFKBVBHSA-N
MW420.63 g/mol
LogP6.95
Rot. Bonds12

About 1,2,3,3-tetramethoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexene

1,2,3,3-tetramethoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexene (PubChem CID 145001951) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is 1,2,3,3-tetramethoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexene.

Molecular Properties

Compound Name1,2,3,3-tetramethoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexene
PubChem CID145001951
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name1,2,3,3-tetramethoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexene
SMILESCOC1=C(OC)C(OC)(OC)C(C)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1
InChIInChI=1S/C26H44O4/c1-19(2)12-10-13-20(3)14-11-15-21(4)16-17-23-18-24(27-6)25(28-7)26(29-8,30-9)22(23)5/h12,14,16,22-23H,10-11,13,15,17-18H2,1-9H3/b20-14+,21-16+
InChIKeyJVZSTNYGWYSTJV-QUFKBVBHSA-N
XLogP6.95
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1,2,3,3-Tetramethoxy-4-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohexene
CID 118664261
1,2,3,3-tetramethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methylcyclohexene
CID 118674434
2,3,4,4-tetramethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol
CID 118674435
1,2,3,3-Tetramethoxy-4-methyl-5-(3-methylbut-2-enyl)cyclohexene
CID 118674713
2,3,4,4-Tetramethoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-ol
CID 145001948
1,2,3-Trimethoxy-3-propan-2-yloxy-5-prop-2-enylcyclohexene
CID 145001992
3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol
CID 145002011

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3-tetramethoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexene?
The IUPAC name of 1,2,3,3-tetramethoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexene (CID 145001951) is 1,2,3,3-tetramethoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexene.
What is the SMILES notation for 1,2,3,3-tetramethoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexene?
The canonical SMILES for 1,2,3,3-tetramethoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexene is COC1=C(OC)C(OC)(OC)C(C)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1.
What is the InChIKey of 1,2,3,3-tetramethoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexene?
The InChIKey is JVZSTNYGWYSTJV-QUFKBVBHSA-N. The full InChI is InChI=1S/C26H44O4/c1-19(2)12-10-13-20(3)14-11-15-21(4)16-17-23-18-24(27-6)25(28-7)26(29-8,30-9)22(23)5/h12,14,16,22-23H,10-11,13,15,17-18H2,1-9H3/b20-14+,21-16+.
What are the key properties of 1,2,3,3-tetramethoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexene?
1,2,3,3-tetramethoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexene has a molecular weight of 420.63 g/mol, XLogP of 6.95, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3-tetramethoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexene is sourced from PubChem (CID 145001951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).