oct-1-en-4-yl nitrite

C8H15NO2 — CID 87987916

IUPACoct-1-en-4-yl nitrite
SMILESC=CCC(CCCC)ON=O
InChIInChI=1S/C8H15NO2/c1-3-5-7-8(6-4-2)11-9-10/h4,8H,2-3,5-7H2,1H3
InChIKeyXQJRXPWIAHNQPJ-UHFFFAOYSA-N
MW157.21 g/mol
LogP2.82
Rot. Bonds7

About oct-1-en-4-yl nitrite

oct-1-en-4-yl nitrite (PubChem CID 87987916) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is oct-1-en-4-yl nitrite.

Molecular Properties

Compound Nameoct-1-en-4-yl nitrite
PubChem CID87987916
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nameoct-1-en-4-yl nitrite
SMILESC=CCC(CCCC)ON=O
InChIInChI=1S/C8H15NO2/c1-3-5-7-8(6-4-2)11-9-10/h4,8H,2-3,5-7H2,1H3
InChIKeyXQJRXPWIAHNQPJ-UHFFFAOYSA-N
XLogP2.82
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oct-1-en-4-yl nitrite?
The IUPAC name of oct-1-en-4-yl nitrite (CID 87987916) is oct-1-en-4-yl nitrite.
What is the SMILES notation for oct-1-en-4-yl nitrite?
The canonical SMILES for oct-1-en-4-yl nitrite is C=CCC(CCCC)ON=O.
What is the InChIKey of oct-1-en-4-yl nitrite?
The InChIKey is XQJRXPWIAHNQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-5-7-8(6-4-2)11-9-10/h4,8H,2-3,5-7H2,1H3.
What are the key properties of oct-1-en-4-yl nitrite?
oct-1-en-4-yl nitrite has a molecular weight of 157.21 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-en-4-yl nitrite is sourced from PubChem (CID 87987916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).