(E)-9,10-dinitrooctadec-9-enoic acid

C18H32N2O6 — CID 53385773

IUPAC(E)-9,10-dinitrooctadec-9-enoic acid
SMILESCCCCCCCC/C(=C(/CCCCCCCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C18H32N2O6/c1-2-3-4-5-7-10-13-16(19(23)24)17(20(25)26)14-11-8-6-9-12-15-18(21)22/h2-15H2,1H3,(H,21,22)/b17-16+
InChIKeyRTSZRLGEICDYKG-WUKNDPDISA-N
MW372.46 g/mol
LogP5.32
Rot. Bonds17

About (E)-9,10-dinitrooctadec-9-enoic acid

(E)-9,10-dinitrooctadec-9-enoic acid (PubChem CID 53385773) has the molecular formula C18H32N2O6 and a molecular weight of 372.46 g/mol. Its IUPAC name is (E)-9,10-dinitrooctadec-9-enoic acid.

Molecular Properties

Compound Name(E)-9,10-dinitrooctadec-9-enoic acid
PubChem CID53385773
Molecular FormulaC18H32N2O6
Molecular Weight372.46 g/mol
Exact Mass372.23
IUPAC Name(E)-9,10-dinitrooctadec-9-enoic acid
SMILESCCCCCCCC/C(=C(/CCCCCCCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C18H32N2O6/c1-2-3-4-5-7-10-13-16(19(23)24)17(20(25)26)14-11-8-6-9-12-15-18(21)22/h2-15H2,1H3,(H,21,22)/b17-16+
InChIKeyRTSZRLGEICDYKG-WUKNDPDISA-N
XLogP5.32
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (E)-9,10-dinitrooctadec-9-enoic acid?
The IUPAC name of (E)-9,10-dinitrooctadec-9-enoic acid (CID 53385773) is (E)-9,10-dinitrooctadec-9-enoic acid.
What is the SMILES notation for (E)-9,10-dinitrooctadec-9-enoic acid?
The canonical SMILES for (E)-9,10-dinitrooctadec-9-enoic acid is CCCCCCCC/C(=C(/CCCCCCCC(=O)O)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (E)-9,10-dinitrooctadec-9-enoic acid?
The InChIKey is RTSZRLGEICDYKG-WUKNDPDISA-N. The full InChI is InChI=1S/C18H32N2O6/c1-2-3-4-5-7-10-13-16(19(23)24)17(20(25)26)14-11-8-6-9-12-15-18(21)22/h2-15H2,1H3,(H,21,22)/b17-16+.
What are the key properties of (E)-9,10-dinitrooctadec-9-enoic acid?
(E)-9,10-dinitrooctadec-9-enoic acid has a molecular weight of 372.46 g/mol, XLogP of 5.32, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9,10-dinitrooctadec-9-enoic acid is sourced from PubChem (CID 53385773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).