4-(1-nitropropyl)oct-2-enoic acid

C11H19NO4 — CID 130301226

IUPAC4-(1-nitropropyl)oct-2-enoic acid
SMILESCCCCC(C=CC(=O)O)C(CC)[N+](=O)[O-]
InChIInChI=1S/C11H19NO4/c1-3-5-6-9(7-8-11(13)14)10(4-2)12(15)16/h7-10H,3-6H2,1-2H3,(H,13,14)
InChIKeyOHNJPRDGGGSANI-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.49
Rot. Bonds8

About 4-(1-nitropropyl)oct-2-enoic acid

4-(1-nitropropyl)oct-2-enoic acid (PubChem CID 130301226) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-(1-nitropropyl)oct-2-enoic acid.

Molecular Properties

Compound Name4-(1-nitropropyl)oct-2-enoic acid
PubChem CID130301226
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name4-(1-nitropropyl)oct-2-enoic acid
SMILESCCCCC(C=CC(=O)O)C(CC)[N+](=O)[O-]
InChIInChI=1S/C11H19NO4/c1-3-5-6-9(7-8-11(13)14)10(4-2)12(15)16/h7-10H,3-6H2,1-2H3,(H,13,14)
InChIKeyOHNJPRDGGGSANI-UHFFFAOYSA-N
XLogP2.49
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(1-nitropropyl)oct-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitrohexanoic acid
CID 57436977
(E)-4-aminohept-2-enoic acid
CID 116940801
4-ethylhepta-2,5-dienedioic acid
CID 54361689
(E)-4-methyltetradec-2-enoic acid
CID 173352049
4-hydroxyheptacos-2-enoic acid
CID 88698148
(E)-4-(2,6-dinitrophenyl)-5-ethyldec-2-enoic acid
CID 88828983
(Z)-but-2-enedioic acid;3-(chloromethyl)heptane
CID 162335318
phosphanium;acetic acid;tetrabutylphosphanium;diacetate
CID 159655979
4-nitrononan-3-ol
CID 22000524
2-(1-nitroethyl)hexanoic acid
CID 88804455
but-2-enedioic acid;undecane
CID 157202832
bis(butan-1-amine);(E)-but-2-enedioic acid
CID 173276873

Frequently Asked Questions

What is the IUPAC name of 4-(1-nitropropyl)oct-2-enoic acid?
The IUPAC name of 4-(1-nitropropyl)oct-2-enoic acid (CID 130301226) is 4-(1-nitropropyl)oct-2-enoic acid.
What is the SMILES notation for 4-(1-nitropropyl)oct-2-enoic acid?
The canonical SMILES for 4-(1-nitropropyl)oct-2-enoic acid is CCCCC(C=CC(=O)O)C(CC)[N+](=O)[O-].
What is the InChIKey of 4-(1-nitropropyl)oct-2-enoic acid?
The InChIKey is OHNJPRDGGGSANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-3-5-6-9(7-8-11(13)14)10(4-2)12(15)16/h7-10H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 4-(1-nitropropyl)oct-2-enoic acid?
4-(1-nitropropyl)oct-2-enoic acid has a molecular weight of 229.28 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-nitropropyl)oct-2-enoic acid is sourced from PubChem (CID 130301226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).