3,4-dihexyl-5-(10-methoxydec-1-enyl)-6-(8-methoxyoctyl)cyclohexene

C38H72O2 — CID 91170884

IUPAC3,4-dihexyl-5-(10-methoxydec-1-enyl)-6-(8-methoxyoctyl)cyclohexene
SMILESCCCCCCC1C=CC(CCCCCCCCOC)C(C=CCCCCCCCCOC)C1CCCCCC
InChIInChI=1S/C38H72O2/c1-5-7-9-21-27-35-31-32-36(28-22-17-14-16-20-26-34-40-4)38(37(35)29-23-10-8-6-2)30-24-18-13-11-12-15-19-25-33-39-3/h24,30-32,35-38H,5-23,25-29,33-34H2,1-4H3
InChIKeyBYGKDIKWWGOVRV-UHFFFAOYSA-N
MW560.99 g/mol
LogP12.27
Rot. Bonds29

About 3,4-dihexyl-5-(10-methoxydec-1-enyl)-6-(8-methoxyoctyl)cyclohexene

3,4-dihexyl-5-(10-methoxydec-1-enyl)-6-(8-methoxyoctyl)cyclohexene (PubChem CID 91170884) has the molecular formula C38H72O2 and a molecular weight of 560.99 g/mol. Its IUPAC name is 3,4-dihexyl-5-(10-methoxydec-1-enyl)-6-(8-methoxyoctyl)cyclohexene.

Molecular Properties

Compound Name3,4-dihexyl-5-(10-methoxydec-1-enyl)-6-(8-methoxyoctyl)cyclohexene
PubChem CID91170884
Molecular FormulaC38H72O2
Molecular Weight560.99 g/mol
Exact Mass560.55
IUPAC Name3,4-dihexyl-5-(10-methoxydec-1-enyl)-6-(8-methoxyoctyl)cyclohexene
SMILESCCCCCCC1C=CC(CCCCCCCCOC)C(C=CCCCCCCCCOC)C1CCCCCC
InChIInChI=1S/C38H72O2/c1-5-7-9-21-27-35-31-32-36(28-22-17-14-16-20-26-34-40-4)38(37(35)29-23-10-8-6-2)30-24-18-13-11-12-15-19-25-33-39-3/h24,30-32,35-38H,5-23,25-29,33-34H2,1-4H3
InChIKeyBYGKDIKWWGOVRV-UHFFFAOYSA-N
XLogP12.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.99
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihexyl-5-(10-methoxydec-1-enyl)-6-(8-methoxyoctyl)cyclohexene?
The IUPAC name of 3,4-dihexyl-5-(10-methoxydec-1-enyl)-6-(8-methoxyoctyl)cyclohexene (CID 91170884) is 3,4-dihexyl-5-(10-methoxydec-1-enyl)-6-(8-methoxyoctyl)cyclohexene.
What is the SMILES notation for 3,4-dihexyl-5-(10-methoxydec-1-enyl)-6-(8-methoxyoctyl)cyclohexene?
The canonical SMILES for 3,4-dihexyl-5-(10-methoxydec-1-enyl)-6-(8-methoxyoctyl)cyclohexene is CCCCCCC1C=CC(CCCCCCCCOC)C(C=CCCCCCCCCOC)C1CCCCCC.
What is the InChIKey of 3,4-dihexyl-5-(10-methoxydec-1-enyl)-6-(8-methoxyoctyl)cyclohexene?
The InChIKey is BYGKDIKWWGOVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72O2/c1-5-7-9-21-27-35-31-32-36(28-22-17-14-16-20-26-34-40-4)38(37(35)29-23-10-8-6-2)30-24-18-13-11-12-15-19-25-33-39-3/h24,30-32,35-38H,5-23,25-29,33-34H2,1-4H3.
What are the key properties of 3,4-dihexyl-5-(10-methoxydec-1-enyl)-6-(8-methoxyoctyl)cyclohexene?
3,4-dihexyl-5-(10-methoxydec-1-enyl)-6-(8-methoxyoctyl)cyclohexene has a molecular weight of 560.99 g/mol, XLogP of 12.27, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihexyl-5-(10-methoxydec-1-enyl)-6-(8-methoxyoctyl)cyclohexene is sourced from PubChem (CID 91170884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).