1,2,3,3-tetramethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methylcyclohexene

C27H48O5 — CID 118674434

IUPAC1,2,3,3-tetramethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methylcyclohexene
SMILESCOC1=C(OC)C(OC)(OC)C(C)C(C/C=C(\C)CC/C=C(\C)CCCC(C)(C)OC)C1
InChIInChI=1S/C27H48O5/c1-20(15-12-18-26(4,5)30-8)13-11-14-21(2)16-17-23-19-24(28-6)25(29-7)27(31-9,32-10)22(23)3/h13,16,22-23H,11-12,14-15,17-19H2,1-10H3/b20-13+,21-16+
InChIKeyLZTANKJMOWDCFZ-QUIOSVDYSA-N
MW452.68 g/mol
LogP6.79
Rot. Bonds14

About 1,2,3,3-tetramethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methylcyclohexene

1,2,3,3-tetramethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methylcyclohexene (PubChem CID 118674434) has the molecular formula C27H48O5 and a molecular weight of 452.68 g/mol. Its IUPAC name is 1,2,3,3-tetramethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methylcyclohexene.

Molecular Properties

Compound Name1,2,3,3-tetramethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methylcyclohexene
PubChem CID118674434
Molecular FormulaC27H48O5
Molecular Weight452.68 g/mol
Exact Mass452.35
IUPAC Name1,2,3,3-tetramethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methylcyclohexene
SMILESCOC1=C(OC)C(OC)(OC)C(C)C(C/C=C(\C)CC/C=C(\C)CCCC(C)(C)OC)C1
InChIInChI=1S/C27H48O5/c1-20(15-12-18-26(4,5)30-8)13-11-14-21(2)16-17-23-19-24(28-6)25(29-7)27(31-9,32-10)22(23)3/h13,16,22-23H,11-12,14-15,17-19H2,1-10H3/b20-13+,21-16+
InChIKeyLZTANKJMOWDCFZ-QUIOSVDYSA-N
XLogP6.79
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,2,3,3-tetramethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methylcyclohexene?
The IUPAC name of 1,2,3,3-tetramethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methylcyclohexene (CID 118674434) is 1,2,3,3-tetramethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methylcyclohexene.
What is the SMILES notation for 1,2,3,3-tetramethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methylcyclohexene?
The canonical SMILES for 1,2,3,3-tetramethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methylcyclohexene is COC1=C(OC)C(OC)(OC)C(C)C(C/C=C(\C)CC/C=C(\C)CCCC(C)(C)OC)C1.
What is the InChIKey of 1,2,3,3-tetramethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methylcyclohexene?
The InChIKey is LZTANKJMOWDCFZ-QUIOSVDYSA-N. The full InChI is InChI=1S/C27H48O5/c1-20(15-12-18-26(4,5)30-8)13-11-14-21(2)16-17-23-19-24(28-6)25(29-7)27(31-9,32-10)22(23)3/h13,16,22-23H,11-12,14-15,17-19H2,1-10H3/b20-13+,21-16+.
What are the key properties of 1,2,3,3-tetramethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methylcyclohexene?
1,2,3,3-tetramethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methylcyclohexene has a molecular weight of 452.68 g/mol, XLogP of 6.79, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3-tetramethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methylcyclohexene is sourced from PubChem (CID 118674434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).