(E)-11-(9-isocyanatononyl)-10-(8-isocyanatooctyl)henicos-8-ene

C40H74N2O2 — CID 18683710

IUPAC(E)-11-(9-isocyanatononyl)-10-(8-isocyanatooctyl)henicos-8-ene
SMILESCCCCCCC/C=C/C(CCCCCCCCN=C=O)C(CCCCCCCCCC)CCCCCCCCCN=C=O
InChIInChI=1S/C40H74N2O2/c1-3-5-7-9-11-14-20-26-32-40(33-27-21-15-12-17-23-29-35-41-37-43)39(31-25-19-13-10-8-6-4-2)34-28-22-16-18-24-30-36-42-38-44/h25,31,39-40H,3-24,26-30,32-36H2,1-2H3/b31-25+
InChIKeyLFKYGGROSDDYPA-QCKNELIISA-N
MW615.04 g/mol
LogP13.19
Rot. Bonds36

About (E)-11-(9-isocyanatononyl)-10-(8-isocyanatooctyl)henicos-8-ene

(E)-11-(9-isocyanatononyl)-10-(8-isocyanatooctyl)henicos-8-ene (PubChem CID 18683710) has the molecular formula C40H74N2O2 and a molecular weight of 615.04 g/mol. Its IUPAC name is (E)-11-(9-isocyanatononyl)-10-(8-isocyanatooctyl)henicos-8-ene.

Molecular Properties

Compound Name(E)-11-(9-isocyanatononyl)-10-(8-isocyanatooctyl)henicos-8-ene
PubChem CID18683710
Molecular FormulaC40H74N2O2
Molecular Weight615.04 g/mol
Exact Mass614.58
IUPAC Name(E)-11-(9-isocyanatononyl)-10-(8-isocyanatooctyl)henicos-8-ene
SMILESCCCCCCC/C=C/C(CCCCCCCCN=C=O)C(CCCCCCCCCC)CCCCCCCCCN=C=O
InChIInChI=1S/C40H74N2O2/c1-3-5-7-9-11-14-20-26-32-40(33-27-21-15-12-17-23-29-35-41-37-43)39(31-25-19-13-10-8-6-4-2)34-28-22-16-18-24-30-36-42-38-44/h25,31,39-40H,3-24,26-30,32-36H2,1-2H3/b31-25+
InChIKeyLFKYGGROSDDYPA-QCKNELIISA-N
XLogP13.19
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.04
LogP ≤ 513.19
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 (E)-11-(9-isocyanatononyl)-10-(8-isocyanatooctyl)henicos-8-ene?
The IUPAC name of (E)-11-(9-isocyanatononyl)-10-(8-isocyanatooctyl)henicos-8-ene (CID 18683710) is (E)-11-(9-isocyanatononyl)-10-(8-isocyanatooctyl)henicos-8-ene.
What is the SMILES notation for (E)-11-(9-isocyanatononyl)-10-(8-isocyanatooctyl)henicos-8-ene?
The canonical SMILES for (E)-11-(9-isocyanatononyl)-10-(8-isocyanatooctyl)henicos-8-ene is CCCCCCC/C=C/C(CCCCCCCCN=C=O)C(CCCCCCCCCC)CCCCCCCCCN=C=O.
What is the InChIKey of (E)-11-(9-isocyanatononyl)-10-(8-isocyanatooctyl)henicos-8-ene?
The InChIKey is LFKYGGROSDDYPA-QCKNELIISA-N. The full InChI is InChI=1S/C40H74N2O2/c1-3-5-7-9-11-14-20-26-32-40(33-27-21-15-12-17-23-29-35-41-37-43)39(31-25-19-13-10-8-6-4-2)34-28-22-16-18-24-30-36-42-38-44/h25,31,39-40H,3-24,26-30,32-36H2,1-2H3/b31-25+.
What are the key properties of (E)-11-(9-isocyanatononyl)-10-(8-isocyanatooctyl)henicos-8-ene?
(E)-11-(9-isocyanatononyl)-10-(8-isocyanatooctyl)henicos-8-ene has a molecular weight of 615.04 g/mol, XLogP of 13.19, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-11-(9-isocyanatononyl)-10-(8-isocyanatooctyl)henicos-8-ene is sourced from PubChem (CID 18683710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).