2-[(1E,3E,5E,7E,9E,11E,13E,15E)-17,17-dimethoxy-3,7,11,15-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-1,3,3-trimethylcyclohexene

C32H46O2 — CID 14011547

IUPAC2-[(1E,3E,5E,7E,9E,11E,13E,15E)-17,17-dimethoxy-3,7,11,15-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-1,3,3-trimethylcyclohexene
SMILESCOC(/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OC
InChIInChI=1S/C32H46O2/c1-25(14-10-15-26(2)17-12-19-28(4)24-31(33-8)34-9)16-11-18-27(3)21-22-30-29(5)20-13-23-32(30,6)7/h10-12,14-19,21-22,24,31H,13,20,23H2,1-9H3/b15-10+,16-11+,19-12+,22-21+,25-14+,26-17+,27-18+,28-24+
InChIKeyWPVOLBQVQSAATR-POVRBPGNSA-N
MW462.72 g/mol
LogP9.14
Rot. Bonds11

About 2-[(1E,3E,5E,7E,9E,11E,13E,15E)-17,17-dimethoxy-3,7,11,15-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-1,3,3-trimethylcyclohexene

2-[(1E,3E,5E,7E,9E,11E,13E,15E)-17,17-dimethoxy-3,7,11,15-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-1,3,3-trimethylcyclohexene (PubChem CID 14011547) has the molecular formula C32H46O2 and a molecular weight of 462.72 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E,9E,11E,13E,15E)-17,17-dimethoxy-3,7,11,15-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E,9E,11E,13E,15E)-17,17-dimethoxy-3,7,11,15-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-1,3,3-trimethylcyclohexene
PubChem CID14011547
Molecular FormulaC32H46O2
Molecular Weight462.72 g/mol
Exact Mass462.35
IUPAC Name2-[(1E,3E,5E,7E,9E,11E,13E,15E)-17,17-dimethoxy-3,7,11,15-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-1,3,3-trimethylcyclohexene
SMILESCOC(/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OC
InChIInChI=1S/C32H46O2/c1-25(14-10-15-26(2)17-12-19-28(4)24-31(33-8)34-9)16-11-18-27(3)21-22-30-29(5)20-13-23-32(30,6)7/h10-12,14-19,21-22,24,31H,13,20,23H2,1-9H3/b15-10+,16-11+,19-12+,22-21+,25-14+,26-17+,27-18+,28-24+
InChIKeyWPVOLBQVQSAATR-POVRBPGNSA-N
XLogP9.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1E,3E,5E,7E,9E,11E,13E,15E)-17,17-dimethoxy-3,7,11,15-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-1,3,3-trimethylcyclohexene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E,9E,11E,13E,15E)-17,17-dimethoxy-3,7,11,15-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(1E,3E,5E,7E,9E,11E,13E,15E)-17,17-dimethoxy-3,7,11,15-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-1,3,3-trimethylcyclohexene (CID 14011547) is 2-[(1E,3E,5E,7E,9E,11E,13E,15E)-17,17-dimethoxy-3,7,11,15-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(1E,3E,5E,7E,9E,11E,13E,15E)-17,17-dimethoxy-3,7,11,15-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(1E,3E,5E,7E,9E,11E,13E,15E)-17,17-dimethoxy-3,7,11,15-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-1,3,3-trimethylcyclohexene is COC(/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)OC.
What is the InChIKey of 2-[(1E,3E,5E,7E,9E,11E,13E,15E)-17,17-dimethoxy-3,7,11,15-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-1,3,3-trimethylcyclohexene?
The InChIKey is WPVOLBQVQSAATR-POVRBPGNSA-N. The full InChI is InChI=1S/C32H46O2/c1-25(14-10-15-26(2)17-12-19-28(4)24-31(33-8)34-9)16-11-18-27(3)21-22-30-29(5)20-13-23-32(30,6)7/h10-12,14-19,21-22,24,31H,13,20,23H2,1-9H3/b15-10+,16-11+,19-12+,22-21+,25-14+,26-17+,27-18+,28-24+.
What are the key properties of 2-[(1E,3E,5E,7E,9E,11E,13E,15E)-17,17-dimethoxy-3,7,11,15-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-1,3,3-trimethylcyclohexene?
2-[(1E,3E,5E,7E,9E,11E,13E,15E)-17,17-dimethoxy-3,7,11,15-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-1,3,3-trimethylcyclohexene has a molecular weight of 462.72 g/mol, XLogP of 9.14, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E,7E,9E,11E,13E,15E)-17,17-dimethoxy-3,7,11,15-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 14011547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).