8-nitrooxyoctyl prop-2-enoate;hydrochloride

C11H20ClNO5 — CID 141040606

IUPAC8-nitrooxyoctyl prop-2-enoate;hydrochloride
SMILESC=CC(=O)OCCCCCCCCO[N+](=O)[O-].Cl
InChIInChI=1S/C11H19NO5.ClH/c1-2-11(13)16-9-7-5-3-4-6-8-10-17-12(14)15;/h2H,1,3-10H2;1H
InChIKeyOUYNZBWZQQJDMZ-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.69
Rot. Bonds11

About 8-nitrooxyoctyl prop-2-enoate;hydrochloride

8-nitrooxyoctyl prop-2-enoate;hydrochloride (PubChem CID 141040606) has the molecular formula C11H20ClNO5 and a molecular weight of 281.74 g/mol. Its IUPAC name is 8-nitrooxyoctyl prop-2-enoate;hydrochloride.

Molecular Properties

Compound Name8-nitrooxyoctyl prop-2-enoate;hydrochloride
PubChem CID141040606
Molecular FormulaC11H20ClNO5
Molecular Weight281.74 g/mol
Exact Mass281.10
IUPAC Name8-nitrooxyoctyl prop-2-enoate;hydrochloride
SMILESC=CC(=O)OCCCCCCCCO[N+](=O)[O-].Cl
InChIInChI=1S/C11H19NO5.ClH/c1-2-11(13)16-9-7-5-3-4-6-8-10-17-12(14)15;/h2H,1,3-10H2;1H
InChIKeyOUYNZBWZQQJDMZ-UHFFFAOYSA-N
XLogP2.69
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
bis(3-nitrooxypropyl) (E)-but-2-enedioate
CID 150060929
10-hydroxydecyl prop-2-enoate
CID 14715958
11-hydroxyundecyl prop-2-enoate
CID 54223498
19-hydroxynonadecyl prop-2-enoate
CID 20625688
12-hydroxydodecyl prop-2-enoate
CID 19859974
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
[(E)-20-prop-2-enoyloxyicos-10-enyl] prop-2-enoate
CID 101145209
undec-10-enyl nitrate
CID 139910377

Frequently Asked Questions

What is the IUPAC name of 8-nitrooxyoctyl prop-2-enoate;hydrochloride?
The IUPAC name of 8-nitrooxyoctyl prop-2-enoate;hydrochloride (CID 141040606) is 8-nitrooxyoctyl prop-2-enoate;hydrochloride.
What is the SMILES notation for 8-nitrooxyoctyl prop-2-enoate;hydrochloride?
The canonical SMILES for 8-nitrooxyoctyl prop-2-enoate;hydrochloride is C=CC(=O)OCCCCCCCCO[N+](=O)[O-].Cl.
What is the InChIKey of 8-nitrooxyoctyl prop-2-enoate;hydrochloride?
The InChIKey is OUYNZBWZQQJDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5.ClH/c1-2-11(13)16-9-7-5-3-4-6-8-10-17-12(14)15;/h2H,1,3-10H2;1H.
What are the key properties of 8-nitrooxyoctyl prop-2-enoate;hydrochloride?
8-nitrooxyoctyl prop-2-enoate;hydrochloride has a molecular weight of 281.74 g/mol, XLogP of 2.69, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitrooxyoctyl prop-2-enoate;hydrochloride is sourced from PubChem (CID 141040606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).