4,5-bis[(E)-hept-1-enyl]-3,6-bis(9-isocyanatononyl)cyclohexene

C40H68N2O2 — CID 22475761

IUPAC4,5-bis[(E)-hept-1-enyl]-3,6-bis(9-isocyanatononyl)cyclohexene
SMILESCCCCC/C=C/C1C(CCCCCCCCCN=C=O)C=CC(CCCCCCCCCN=C=O)C1/C=C/CCCCC
InChIInChI=1S/C40H68N2O2/c1-3-5-7-15-23-29-39-37(27-21-17-11-9-13-19-25-33-41-35-43)31-32-38(40(39)30-24-16-8-6-4-2)28-22-18-12-10-14-20-26-34-42-36-44/h23-24,29-32,37-40H,3-22,25-28,33-34H2,1-2H3/b29-23+,30-24+
InChIKeyQXUHBZADGFKYEF-HCTXVGCHSA-N
MW609.00 g/mol
LogP12.21
Rot. Bonds30

About 4,5-bis[(E)-hept-1-enyl]-3,6-bis(9-isocyanatononyl)cyclohexene

4,5-bis[(E)-hept-1-enyl]-3,6-bis(9-isocyanatononyl)cyclohexene (PubChem CID 22475761) has the molecular formula C40H68N2O2 and a molecular weight of 609.00 g/mol. Its IUPAC name is 4,5-bis[(E)-hept-1-enyl]-3,6-bis(9-isocyanatononyl)cyclohexene.

Molecular Properties

Compound Name4,5-bis[(E)-hept-1-enyl]-3,6-bis(9-isocyanatononyl)cyclohexene
PubChem CID22475761
Molecular FormulaC40H68N2O2
Molecular Weight609.00 g/mol
Exact Mass608.53
IUPAC Name4,5-bis[(E)-hept-1-enyl]-3,6-bis(9-isocyanatononyl)cyclohexene
SMILESCCCCC/C=C/C1C(CCCCCCCCCN=C=O)C=CC(CCCCCCCCCN=C=O)C1/C=C/CCCCC
InChIInChI=1S/C40H68N2O2/c1-3-5-7-15-23-29-39-37(27-21-17-11-9-13-19-25-33-41-35-43)31-32-38(40(39)30-24-16-8-6-4-2)28-22-18-12-10-14-20-26-34-42-36-44/h23-24,29-32,37-40H,3-22,25-28,33-34H2,1-2H3/b29-23+,30-24+
InChIKeyQXUHBZADGFKYEF-HCTXVGCHSA-N
XLogP12.21
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.00
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis[(E)-hept-1-enyl]-3,6-bis(9-isocyanatononyl)cyclohexene?
The IUPAC name of 4,5-bis[(E)-hept-1-enyl]-3,6-bis(9-isocyanatononyl)cyclohexene (CID 22475761) is 4,5-bis[(E)-hept-1-enyl]-3,6-bis(9-isocyanatononyl)cyclohexene.
What is the SMILES notation for 4,5-bis[(E)-hept-1-enyl]-3,6-bis(9-isocyanatononyl)cyclohexene?
The canonical SMILES for 4,5-bis[(E)-hept-1-enyl]-3,6-bis(9-isocyanatononyl)cyclohexene is CCCCC/C=C/C1C(CCCCCCCCCN=C=O)C=CC(CCCCCCCCCN=C=O)C1/C=C/CCCCC.
What is the InChIKey of 4,5-bis[(E)-hept-1-enyl]-3,6-bis(9-isocyanatononyl)cyclohexene?
The InChIKey is QXUHBZADGFKYEF-HCTXVGCHSA-N. The full InChI is InChI=1S/C40H68N2O2/c1-3-5-7-15-23-29-39-37(27-21-17-11-9-13-19-25-33-41-35-43)31-32-38(40(39)30-24-16-8-6-4-2)28-22-18-12-10-14-20-26-34-42-36-44/h23-24,29-32,37-40H,3-22,25-28,33-34H2,1-2H3/b29-23+,30-24+.
What are the key properties of 4,5-bis[(E)-hept-1-enyl]-3,6-bis(9-isocyanatononyl)cyclohexene?
4,5-bis[(E)-hept-1-enyl]-3,6-bis(9-isocyanatononyl)cyclohexene has a molecular weight of 609.00 g/mol, XLogP of 12.21, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[(E)-hept-1-enyl]-3,6-bis(9-isocyanatononyl)cyclohexene is sourced from PubChem (CID 22475761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).