3-decyl-6-(9-isocyanatononyl)-5-(3-isocyanato-3-octylcyclopropen-1-yl)-4-pentylcyclohexene

C43H74N2O2 — CID 22892431

IUPAC3-decyl-6-(9-isocyanatononyl)-5-(3-isocyanato-3-octylcyclopropen-1-yl)-4-pentylcyclohexene
SMILESCCCCCCCCCCC1C=CC(CCCCCCCCCN=C=O)C(C2=CC2(CCCCCCCC)N=C=O)C1CCCCC
InChIInChI=1S/C43H74N2O2/c1-4-7-10-12-14-16-19-24-28-38-31-32-39(29-25-20-17-15-18-22-27-34-44-36-46)42(40(38)30-23-9-6-3)41-35-43(41,45-37-47)33-26-21-13-11-8-5-2/h31-32,35,38-40,42H,4-30,33-34H2,1-3H3
InChIKeyVSKVAVAHCJXXIX-UHFFFAOYSA-N
MW651.08 g/mol
LogP13.35
Rot. Bonds32

About 3-decyl-6-(9-isocyanatononyl)-5-(3-isocyanato-3-octylcyclopropen-1-yl)-4-pentylcyclohexene

3-decyl-6-(9-isocyanatononyl)-5-(3-isocyanato-3-octylcyclopropen-1-yl)-4-pentylcyclohexene (PubChem CID 22892431) has the molecular formula C43H74N2O2 and a molecular weight of 651.08 g/mol. Its IUPAC name is 3-decyl-6-(9-isocyanatononyl)-5-(3-isocyanato-3-octylcyclopropen-1-yl)-4-pentylcyclohexene.

Molecular Properties

Compound Name3-decyl-6-(9-isocyanatononyl)-5-(3-isocyanato-3-octylcyclopropen-1-yl)-4-pentylcyclohexene
PubChem CID22892431
Molecular FormulaC43H74N2O2
Molecular Weight651.08 g/mol
Exact Mass650.58
IUPAC Name3-decyl-6-(9-isocyanatononyl)-5-(3-isocyanato-3-octylcyclopropen-1-yl)-4-pentylcyclohexene
SMILESCCCCCCCCCCC1C=CC(CCCCCCCCCN=C=O)C(C2=CC2(CCCCCCCC)N=C=O)C1CCCCC
InChIInChI=1S/C43H74N2O2/c1-4-7-10-12-14-16-19-24-28-38-31-32-39(29-25-20-17-15-18-22-27-34-44-36-46)42(40(38)30-23-9-6-3)41-35-43(41,45-37-47)33-26-21-13-11-8-5-2/h31-32,35,38-40,42H,4-30,33-34H2,1-3H3
InChIKeyVSKVAVAHCJXXIX-UHFFFAOYSA-N
XLogP13.35
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.08
LogP ≤ 513.35
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 3-decyl-6-(9-isocyanatononyl)-5-(3-isocyanato-3-octylcyclopropen-1-yl)-4-pentylcyclohexene?
The IUPAC name of 3-decyl-6-(9-isocyanatononyl)-5-(3-isocyanato-3-octylcyclopropen-1-yl)-4-pentylcyclohexene (CID 22892431) is 3-decyl-6-(9-isocyanatononyl)-5-(3-isocyanato-3-octylcyclopropen-1-yl)-4-pentylcyclohexene.
What is the SMILES notation for 3-decyl-6-(9-isocyanatononyl)-5-(3-isocyanato-3-octylcyclopropen-1-yl)-4-pentylcyclohexene?
The canonical SMILES for 3-decyl-6-(9-isocyanatononyl)-5-(3-isocyanato-3-octylcyclopropen-1-yl)-4-pentylcyclohexene is CCCCCCCCCCC1C=CC(CCCCCCCCCN=C=O)C(C2=CC2(CCCCCCCC)N=C=O)C1CCCCC.
What is the InChIKey of 3-decyl-6-(9-isocyanatononyl)-5-(3-isocyanato-3-octylcyclopropen-1-yl)-4-pentylcyclohexene?
The InChIKey is VSKVAVAHCJXXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H74N2O2/c1-4-7-10-12-14-16-19-24-28-38-31-32-39(29-25-20-17-15-18-22-27-34-44-36-46)42(40(38)30-23-9-6-3)41-35-43(41,45-37-47)33-26-21-13-11-8-5-2/h31-32,35,38-40,42H,4-30,33-34H2,1-3H3.
What are the key properties of 3-decyl-6-(9-isocyanatononyl)-5-(3-isocyanato-3-octylcyclopropen-1-yl)-4-pentylcyclohexene?
3-decyl-6-(9-isocyanatononyl)-5-(3-isocyanato-3-octylcyclopropen-1-yl)-4-pentylcyclohexene has a molecular weight of 651.08 g/mol, XLogP of 13.35, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-6-(9-isocyanatononyl)-5-(3-isocyanato-3-octylcyclopropen-1-yl)-4-pentylcyclohexene is sourced from PubChem (CID 22892431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).