3-isocyanatooct-1-ene

C9H15NO — CID 87578132

IUPAC3-isocyanatooct-1-ene
SMILESC=CC(CCCCC)N=C=O
InChIInChI=1S/C9H15NO/c1-3-5-6-7-9(4-2)10-8-11/h4,9H,2-3,5-7H2,1H3
InChIKeyLHDCVHWESSATQN-UHFFFAOYSA-N
MW153.22 g/mol
LogP2.46
Rot. Bonds6

About 3-isocyanatooct-1-ene

3-isocyanatooct-1-ene (PubChem CID 87578132) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 3-isocyanatooct-1-ene.

Molecular Properties

Compound Name3-isocyanatooct-1-ene
PubChem CID87578132
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name3-isocyanatooct-1-ene
SMILESC=CC(CCCCC)N=C=O
InChIInChI=1S/C9H15NO/c1-3-5-6-7-9(4-2)10-8-11/h4,9H,2-3,5-7H2,1H3
InChIKeyLHDCVHWESSATQN-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
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 3-isocyanatooct-1-ene?
The IUPAC name of 3-isocyanatooct-1-ene (CID 87578132) is 3-isocyanatooct-1-ene.
What is the SMILES notation for 3-isocyanatooct-1-ene?
The canonical SMILES for 3-isocyanatooct-1-ene is C=CC(CCCCC)N=C=O.
What is the InChIKey of 3-isocyanatooct-1-ene?
The InChIKey is LHDCVHWESSATQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-3-5-6-7-9(4-2)10-8-11/h4,9H,2-3,5-7H2,1H3.
What are the key properties of 3-isocyanatooct-1-ene?
3-isocyanatooct-1-ene has a molecular weight of 153.22 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatooct-1-ene is sourced from PubChem (CID 87578132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).