(E)-1-isocyanatooct-1-ene

C9H15NO — CID 12573464

IUPAC(E)-1-isocyanatooct-1-ene
SMILESCCCCCC/C=C/N=C=O
InChIInChI=1S/C9H15NO/c1-2-3-4-5-6-7-8-10-9-11/h7-8H,2-6H2,1H3/b8-7+
InChIKeyONAQQFNOZJRNFF-BQYQJAHWSA-N
MW153.22 g/mol
LogP2.81
Rot. Bonds6

About (E)-1-isocyanatooct-1-ene

(E)-1-isocyanatooct-1-ene (PubChem CID 12573464) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (E)-1-isocyanatooct-1-ene.

Molecular Properties

Compound Name(E)-1-isocyanatooct-1-ene
PubChem CID12573464
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(E)-1-isocyanatooct-1-ene
SMILESCCCCCC/C=C/N=C=O
InChIInChI=1S/C9H15NO/c1-2-3-4-5-6-7-8-10-9-11/h7-8H,2-6H2,1H3/b8-7+
InChIKeyONAQQFNOZJRNFF-BQYQJAHWSA-N
XLogP2.81
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.81
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'}

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Related Compounds

1-isocyanatohexadec-1-ene
CID 54347756
(Z)-5-isocyanatopent-4-en-1-ol
CID 117266992
(Z)-docos-9-ene
CID 11690102
(E)-hexadec-6-ene
CID 5352260
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239

Frequently Asked Questions

What is the IUPAC name of (E)-1-isocyanatooct-1-ene?
The IUPAC name of (E)-1-isocyanatooct-1-ene (CID 12573464) is (E)-1-isocyanatooct-1-ene.
What is the SMILES notation for (E)-1-isocyanatooct-1-ene?
The canonical SMILES for (E)-1-isocyanatooct-1-ene is CCCCCC/C=C/N=C=O.
What is the InChIKey of (E)-1-isocyanatooct-1-ene?
The InChIKey is ONAQQFNOZJRNFF-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H15NO/c1-2-3-4-5-6-7-8-10-9-11/h7-8H,2-6H2,1H3/b8-7+.
What are the key properties of (E)-1-isocyanatooct-1-ene?
(E)-1-isocyanatooct-1-ene has a molecular weight of 153.22 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-isocyanatooct-1-ene is sourced from PubChem (CID 12573464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).