2,3-bis(hept-1-enyl)-1-(9-isocyanatononyl)cyclohexene

C30H51NO — CID 174758208

IUPAC2,3-bis(hept-1-enyl)-1-(9-isocyanatononyl)cyclohexene
SMILESCCCCCC=CC1=C(CCCCCCCCCN=C=O)CCCC1C=CCCCCC
InChIInChI=1S/C30H51NO/c1-3-5-7-12-16-21-28-23-20-24-29(30(28)25-18-13-8-6-4-2)22-17-14-10-9-11-15-19-26-31-27-32/h16,18,21,25,28H,3-15,17,19-20,22-24,26H2,1-2H3
InChIKeyFGNHPEKRRCSDGM-UHFFFAOYSA-N
MW441.74 g/mol
LogP9.81
Rot. Bonds20

About 2,3-bis(hept-1-enyl)-1-(9-isocyanatononyl)cyclohexene

2,3-bis(hept-1-enyl)-1-(9-isocyanatononyl)cyclohexene (PubChem CID 174758208) has the molecular formula C30H51NO and a molecular weight of 441.74 g/mol. Its IUPAC name is 2,3-bis(hept-1-enyl)-1-(9-isocyanatononyl)cyclohexene.

Molecular Properties

Compound Name2,3-bis(hept-1-enyl)-1-(9-isocyanatononyl)cyclohexene
PubChem CID174758208
Molecular FormulaC30H51NO
Molecular Weight441.74 g/mol
Exact Mass441.40
IUPAC Name2,3-bis(hept-1-enyl)-1-(9-isocyanatononyl)cyclohexene
SMILESCCCCCC=CC1=C(CCCCCCCCCN=C=O)CCCC1C=CCCCCC
InChIInChI=1S/C30H51NO/c1-3-5-7-12-16-21-28-23-20-24-29(30(28)25-18-13-8-6-4-2)22-17-14-10-9-11-15-19-26-31-27-32/h16,18,21,25,28H,3-15,17,19-20,22-24,26H2,1-2H3
InChIKeyFGNHPEKRRCSDGM-UHFFFAOYSA-N
XLogP9.81
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 ≤ 59.81
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 2,3-bis(hept-1-enyl)-1-(9-isocyanatononyl)cyclohexene?
The IUPAC name of 2,3-bis(hept-1-enyl)-1-(9-isocyanatononyl)cyclohexene (CID 174758208) is 2,3-bis(hept-1-enyl)-1-(9-isocyanatononyl)cyclohexene.
What is the SMILES notation for 2,3-bis(hept-1-enyl)-1-(9-isocyanatononyl)cyclohexene?
The canonical SMILES for 2,3-bis(hept-1-enyl)-1-(9-isocyanatononyl)cyclohexene is CCCCCC=CC1=C(CCCCCCCCCN=C=O)CCCC1C=CCCCCC.
What is the InChIKey of 2,3-bis(hept-1-enyl)-1-(9-isocyanatononyl)cyclohexene?
The InChIKey is FGNHPEKRRCSDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51NO/c1-3-5-7-12-16-21-28-23-20-24-29(30(28)25-18-13-8-6-4-2)22-17-14-10-9-11-15-19-26-31-27-32/h16,18,21,25,28H,3-15,17,19-20,22-24,26H2,1-2H3.
What are the key properties of 2,3-bis(hept-1-enyl)-1-(9-isocyanatononyl)cyclohexene?
2,3-bis(hept-1-enyl)-1-(9-isocyanatononyl)cyclohexene has a molecular weight of 441.74 g/mol, XLogP of 9.81, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(hept-1-enyl)-1-(9-isocyanatononyl)cyclohexene is sourced from PubChem (CID 174758208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).