oct-7-enyl nitrate

C8H15NO3 — CID 54393567

IUPACoct-7-enyl nitrate
SMILESC=CCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C8H15NO3/c1-2-3-4-5-6-7-8-12-9(10)11/h2H,1,3-8H2
InChIKeyADBFANGROABINP-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.33
Rot. Bonds8

About oct-7-enyl nitrate

oct-7-enyl nitrate (PubChem CID 54393567) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is oct-7-enyl nitrate.

Molecular Properties

Compound Nameoct-7-enyl nitrate
PubChem CID54393567
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nameoct-7-enyl nitrate
SMILESC=CCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C8H15NO3/c1-2-3-4-5-6-7-8-12-9(10)11/h2H,1,3-8H2
InChIKeyADBFANGROABINP-UHFFFAOYSA-N
XLogP2.33
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(z)-9-Tetradecenyl nitrate
CID 10400241
Dec-9-enyl nitrite
CID 14044507
(z)-8-Tridecenyl nitrate
CID 10263826
Non-8-enyl nitrite
CID 14044506
[(E)-tetradec-9-enyl] nitrate
CID 9943081
[(Z)-tridec-9-enyl] nitrate
CID 10354435
Tetradec-9-enyl nitrate
CID 85073279
Oct-1-en-4-yl nitrite
CID 87987916
Hex-5-enyl nitrate
CID 119097298
Dec-9-enyl nitrate
CID 139910352
Hept-6-en-1-yl nitrate
CID 139910357
Undec-10-enyl nitrate
CID 139910377

Frequently Asked Questions

What is the IUPAC name of oct-7-enyl nitrate?
The IUPAC name of oct-7-enyl nitrate (CID 54393567) is oct-7-enyl nitrate.
What is the SMILES notation for oct-7-enyl nitrate?
The canonical SMILES for oct-7-enyl nitrate is C=CCCCCCCO[N+](=O)[O-].
What is the InChIKey of oct-7-enyl nitrate?
The InChIKey is ADBFANGROABINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-2-3-4-5-6-7-8-12-9(10)11/h2H,1,3-8H2.
What are the key properties of oct-7-enyl nitrate?
oct-7-enyl nitrate has a molecular weight of 173.21 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oct-7-enyl nitrate is sourced from PubChem (CID 54393567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).