(E)-8-nitrooctadec-8-enoic acid

C18H33NO4 — CID 132533017

IUPAC(E)-8-nitrooctadec-8-enoic acid
SMILESCCCCCCCCC/C=C(\CCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-11-14-17(19(22)23)15-12-9-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
InChIKeyQCOCWZAKARHIEH-SAPNQHFASA-N
MW327.47 g/mol
LogP5.71
Rot. Bonds16

About (E)-8-nitrooctadec-8-enoic acid

(E)-8-nitrooctadec-8-enoic acid (PubChem CID 132533017) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is (E)-8-nitrooctadec-8-enoic acid.

Molecular Properties

Compound Name(E)-8-nitrooctadec-8-enoic acid
PubChem CID132533017
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Name(E)-8-nitrooctadec-8-enoic acid
SMILESCCCCCCCCC/C=C(\CCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-11-14-17(19(22)23)15-12-9-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+
InChIKeyQCOCWZAKARHIEH-SAPNQHFASA-N
XLogP5.71
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

10-nitrohexadec-9-enoic acid
CID 74955183
8-nitropentadec-8-enoic acid
CID 123226831
(E)-10-nitrooctadec-9-enoate
CID 170987938
6-nitroundec-5-ene
CID 543366
(9E,12E)-10,13-dinitrooctadeca-9,12-dienal
CID 173492327
(5E,7E)-5-nitrotetradeca-5,7-dienoic acid
CID 118701781
14-nitroicosa-5,8,11,14-tetraenoic acid
CID 75283120
2-nitrooct-1-en-1-ol
CID 88545511
nitric acid;octadecanoic acid
CID 87918075
potassium (E)-18-hydroxy-18-oxooctadec-9-en-9-olate
CID 101326142
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
heptacos-7-enoic acid
CID 169277112

Frequently Asked Questions

What is the IUPAC name of (E)-8-nitrooctadec-8-enoic acid?
The IUPAC name of (E)-8-nitrooctadec-8-enoic acid (CID 132533017) is (E)-8-nitrooctadec-8-enoic acid.
What is the SMILES notation for (E)-8-nitrooctadec-8-enoic acid?
The canonical SMILES for (E)-8-nitrooctadec-8-enoic acid is CCCCCCCCC/C=C(\CCCCCCC(=O)O)[N+](=O)[O-].
What is the InChIKey of (E)-8-nitrooctadec-8-enoic acid?
The InChIKey is QCOCWZAKARHIEH-SAPNQHFASA-N. The full InChI is InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-11-14-17(19(22)23)15-12-9-10-13-16-18(20)21/h14H,2-13,15-16H2,1H3,(H,20,21)/b17-14+.
What are the key properties of (E)-8-nitrooctadec-8-enoic acid?
(E)-8-nitrooctadec-8-enoic acid has a molecular weight of 327.47 g/mol, XLogP of 5.71, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-nitrooctadec-8-enoic acid is sourced from PubChem (CID 132533017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).