3-nitrododeca-3,6-dienoic acid

C12H19NO4 — CID 123592248

IUPAC3-nitrododeca-3,6-dienoic acid
SMILESCCCCCC=CCC=C(CC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C12H19NO4/c1-2-3-4-5-6-7-8-9-11(13(16)17)10-12(14)15/h6-7,9H,2-5,8,10H2,1H3,(H,14,15)
InChIKeyFDGBGXHCBQKPLA-UHFFFAOYSA-N
MW241.29 g/mol
LogP3.15
Rot. Bonds9

About 3-nitrododeca-3,6-dienoic acid

3-nitrododeca-3,6-dienoic acid (PubChem CID 123592248) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-nitrododeca-3,6-dienoic acid.

Molecular Properties

Compound Name3-nitrododeca-3,6-dienoic acid
PubChem CID123592248
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name3-nitrododeca-3,6-dienoic acid
SMILESCCCCCC=CCC=C(CC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C12H19NO4/c1-2-3-4-5-6-7-8-9-11(13(16)17)10-12(14)15/h6-7,9H,2-5,8,10H2,1H3,(H,14,15)
InChIKeyFDGBGXHCBQKPLA-UHFFFAOYSA-N
XLogP3.15
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
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

(9E,12E)-9-nitrooctadeca-9,12-dienal
CID 173492035
14-nitroicosa-5,8,11,14-tetraenoic acid
CID 75283120
(7E,10E,13Z,16E)-13-nitrodocosa-7,10,13,16-tetraenal
CID 173492033
(7Z,10Z,13E,16Z)-13-nitrodocosa-7,10,13,16-tetraenal
CID 173492034
methyl (6Z,9E)-10-nitrododeca-6,9-dienoate
CID 89286236
(6E,9Z,12Z)-10,13-dinitrooctadeca-6,9,12-trienal
CID 173492247
(4E,7Z)-4-nitrodeca-4,7-dienoic acid
CID 89285875
8-nitropentadec-8-enoic acid
CID 123226831
(E)-8-nitrooctadec-8-enoic acid
CID 132533017
10-nitrohexadec-9-enoic acid
CID 74955183
(9Z,12Z,15E)-15-nitrooctadeca-9,12,15-trienoic acid
CID 90092242
3-oxoicosa-11,14-dienoic acid
CID 123247176

Frequently Asked Questions

What is the IUPAC name of 3-nitrododeca-3,6-dienoic acid?
The IUPAC name of 3-nitrododeca-3,6-dienoic acid (CID 123592248) is 3-nitrododeca-3,6-dienoic acid.
What is the SMILES notation for 3-nitrododeca-3,6-dienoic acid?
The canonical SMILES for 3-nitrododeca-3,6-dienoic acid is CCCCCC=CCC=C(CC(=O)O)[N+](=O)[O-].
What is the InChIKey of 3-nitrododeca-3,6-dienoic acid?
The InChIKey is FDGBGXHCBQKPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-2-3-4-5-6-7-8-9-11(13(16)17)10-12(14)15/h6-7,9H,2-5,8,10H2,1H3,(H,14,15).
What are the key properties of 3-nitrododeca-3,6-dienoic acid?
3-nitrododeca-3,6-dienoic acid has a molecular weight of 241.29 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrododeca-3,6-dienoic acid is sourced from PubChem (CID 123592248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).