4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioic acid

C26H41NO6 — CID 73016856

IUPAC4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioic acid
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C26H41NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(27(32)33,22-19-24(28)29)23-20-25(30)31/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-23H2,1H3,(H,28,29)(H,30,31)
InChIKeyIFYBQWUHHYSNTO-UHFFFAOYSA-N
MW463.62 g/mol
LogP6.88
Rot. Bonds21

About 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioic acid

4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioic acid (PubChem CID 73016856) has the molecular formula C26H41NO6 and a molecular weight of 463.62 g/mol. Its IUPAC name is 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioic acid.

Molecular Properties

Compound Name4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioic acid
PubChem CID73016856
Molecular FormulaC26H41NO6
Molecular Weight463.62 g/mol
Exact Mass463.29
IUPAC Name4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioic acid
SMILESCCCCCC=CCC=CCC=CCC=CCCCC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C26H41NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(27(32)33,22-19-24(28)29)23-20-25(30)31/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-23H2,1H3,(H,28,29)(H,30,31)
InChIKeyIFYBQWUHHYSNTO-UHFFFAOYSA-N
XLogP6.88
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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CID 24836820
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9-Octadecenoic acid, 10-nitro-
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10-Nitrooleate
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9-Octadecenoic acid, 9-nitro-, (9E)-
CID 49820521
9-Octadecenoic acid, 9-nitro-
CID 53394575
13-Nitro-octadeca-9,12-dienoic acid
CID 75283000
9-Nitro-octadeca-9,12-dienoic acid
CID 75288607
9-Nitrolinoleic acid
CID 49836008
(8Z,11Z,14Z,17Z)-4-nitrotricosa-8,11,14,17-tetraenoic acid
CID 9865276

Frequently Asked Questions

What is the IUPAC name of 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioic acid?
The IUPAC name of 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioic acid (CID 73016856) is 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioic acid.
What is the SMILES notation for 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioic acid?
The canonical SMILES for 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioic acid is CCCCCC=CCC=CCC=CCC=CCCCC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-].
What is the InChIKey of 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioic acid?
The InChIKey is IFYBQWUHHYSNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-26(27(32)33,22-19-24(28)29)23-20-25(30)31/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-23H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioic acid?
4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioic acid has a molecular weight of 463.62 g/mol, XLogP of 6.88, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioic acid is sourced from PubChem (CID 73016856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).