2-[(1E,3E)-5-hexadecoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene

C31H56O — CID 11212967

IUPAC2-[(1E,3E)-5-hexadecoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
SMILESCCCCCCCCCCCCCCCCOC/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C31H56O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-32-27-24-28(2)22-23-30-29(3)21-20-25-31(30,4)5/h22-24H,6-21,25-27H2,1-5H3/b23-22+,28-24+
InChIKeyQSHRURADFSHFCD-LDPYKUIXSA-N
MW444.79 g/mol
LogP10.51
Rot. Bonds19

About 2-[(1E,3E)-5-hexadecoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene

2-[(1E,3E)-5-hexadecoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene (PubChem CID 11212967) has the molecular formula C31H56O and a molecular weight of 444.79 g/mol. Its IUPAC name is 2-[(1E,3E)-5-hexadecoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(1E,3E)-5-hexadecoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
PubChem CID11212967
Molecular FormulaC31H56O
Molecular Weight444.79 g/mol
Exact Mass444.43
IUPAC Name2-[(1E,3E)-5-hexadecoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene
SMILESCCCCCCCCCCCCCCCCOC/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C31H56O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-32-27-24-28(2)22-23-30-29(3)21-20-25-31(30,4)5/h22-24H,6-21,25-27H2,1-5H3/b23-22+,28-24+
InChIKeyQSHRURADFSHFCD-LDPYKUIXSA-N
XLogP10.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.79
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-5-hexadecoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(1E,3E)-5-hexadecoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene (CID 11212967) is 2-[(1E,3E)-5-hexadecoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(1E,3E)-5-hexadecoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(1E,3E)-5-hexadecoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene is CCCCCCCCCCCCCCCCOC/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of 2-[(1E,3E)-5-hexadecoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
The InChIKey is QSHRURADFSHFCD-LDPYKUIXSA-N. The full InChI is InChI=1S/C31H56O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-32-27-24-28(2)22-23-30-29(3)21-20-25-31(30,4)5/h22-24H,6-21,25-27H2,1-5H3/b23-22+,28-24+.
What are the key properties of 2-[(1E,3E)-5-hexadecoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene?
2-[(1E,3E)-5-hexadecoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene has a molecular weight of 444.79 g/mol, XLogP of 10.51, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-5-hexadecoxy-3-methylpenta-1,3-dienyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 11212967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).