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

C30H51NO — CID 23212189

IUPAC4,5-bis[(E)-hept-1-enyl]-1-(9-isocyanatononyl)cyclohexene
SMILESCCCCC/C=C/C1CC=C(CCCCCCCCCN=C=O)CC1/C=C/CCCCC
InChIInChI=1S/C30H51NO/c1-3-5-7-12-17-21-29-24-23-28(26-30(29)22-18-13-8-6-4-2)20-16-14-10-9-11-15-19-25-31-27-32/h17-18,21-23,29-30H,3-16,19-20,24-26H2,1-2H3/b21-17+,22-18+
InChIKeyXREYDQVTKOXENV-KSTNYAOJSA-N
MW441.74 g/mol
LogP9.67
Rot. Bonds20

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

4,5-bis[(E)-hept-1-enyl]-1-(9-isocyanatononyl)cyclohexene (PubChem CID 23212189) has the molecular formula C30H51NO and a molecular weight of 441.74 g/mol. Its IUPAC name is 4,5-bis[(E)-hept-1-enyl]-1-(9-isocyanatononyl)cyclohexene.

Molecular Properties

Compound Name4,5-bis[(E)-hept-1-enyl]-1-(9-isocyanatononyl)cyclohexene
PubChem CID23212189
Molecular FormulaC30H51NO
Molecular Weight441.74 g/mol
Exact Mass441.40
IUPAC Name4,5-bis[(E)-hept-1-enyl]-1-(9-isocyanatononyl)cyclohexene
SMILESCCCCC/C=C/C1CC=C(CCCCCCCCCN=C=O)CC1/C=C/CCCCC
InChIInChI=1S/C30H51NO/c1-3-5-7-12-17-21-29-24-23-28(26-30(29)22-18-13-8-6-4-2)20-16-14-10-9-11-15-19-25-31-27-32/h17-18,21-23,29-30H,3-16,19-20,24-26H2,1-2H3/b21-17+,22-18+
InChIKeyXREYDQVTKOXENV-KSTNYAOJSA-N
XLogP9.67
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.74
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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]-1-(9-isocyanatononyl)cyclohexene?
The IUPAC name of 4,5-bis[(E)-hept-1-enyl]-1-(9-isocyanatononyl)cyclohexene (CID 23212189) is 4,5-bis[(E)-hept-1-enyl]-1-(9-isocyanatononyl)cyclohexene.
What is the SMILES notation for 4,5-bis[(E)-hept-1-enyl]-1-(9-isocyanatononyl)cyclohexene?
The canonical SMILES for 4,5-bis[(E)-hept-1-enyl]-1-(9-isocyanatononyl)cyclohexene is CCCCC/C=C/C1CC=C(CCCCCCCCCN=C=O)CC1/C=C/CCCCC.
What is the InChIKey of 4,5-bis[(E)-hept-1-enyl]-1-(9-isocyanatononyl)cyclohexene?
The InChIKey is XREYDQVTKOXENV-KSTNYAOJSA-N. The full InChI is InChI=1S/C30H51NO/c1-3-5-7-12-17-21-29-24-23-28(26-30(29)22-18-13-8-6-4-2)20-16-14-10-9-11-15-19-25-31-27-32/h17-18,21-23,29-30H,3-16,19-20,24-26H2,1-2H3/b21-17+,22-18+.
What are the key properties of 4,5-bis[(E)-hept-1-enyl]-1-(9-isocyanatononyl)cyclohexene?
4,5-bis[(E)-hept-1-enyl]-1-(9-isocyanatononyl)cyclohexene has a molecular weight of 441.74 g/mol, XLogP of 9.67, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[(E)-hept-1-enyl]-1-(9-isocyanatononyl)cyclohexene is sourced from PubChem (CID 23212189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).