4-heptadeca-2,5,8,11-tetraenyl-4-nitroheptanedioic acid

C24H37NO6 — CID 72503927

IUPAC4-heptadeca-2,5,8,11-tetraenyl-4-nitroheptanedioic acid
SMILESCCCCCC=CCC=CCC=CCC=CCC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C24H37NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(25(30)31,20-17-22(26)27)21-18-23(28)29/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,26,27)(H,28,29)
InChIKeyPBMQIJREYYRJDT-UHFFFAOYSA-N
MW435.56 g/mol
LogP6.10
Rot. Bonds19

About 4-heptadeca-2,5,8,11-tetraenyl-4-nitroheptanedioic acid

4-heptadeca-2,5,8,11-tetraenyl-4-nitroheptanedioic acid (PubChem CID 72503927) has the molecular formula C24H37NO6 and a molecular weight of 435.56 g/mol. Its IUPAC name is 4-heptadeca-2,5,8,11-tetraenyl-4-nitroheptanedioic acid.

Molecular Properties

Compound Name4-heptadeca-2,5,8,11-tetraenyl-4-nitroheptanedioic acid
PubChem CID72503927
Molecular FormulaC24H37NO6
Molecular Weight435.56 g/mol
Exact Mass435.26
IUPAC Name4-heptadeca-2,5,8,11-tetraenyl-4-nitroheptanedioic acid
SMILESCCCCCC=CCC=CCC=CCC=CCC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C24H37NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(25(30)31,20-17-22(26)27)21-18-23(28)29/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,26,27)(H,28,29)
InChIKeyPBMQIJREYYRJDT-UHFFFAOYSA-N
XLogP6.10
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 56.10
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

(8Z,11Z,14Z,17Z)-4-nitrotricosa-8,11,14,17-tetraenoic acid
CID 9865276
4-nitro-4-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]heptanedioic acid
CID 11576296
4-[(2Z,5Z,8Z,11Z)-heptadeca-2,5,8,11-tetraenyl]-4-nitroheptanedioic acid
CID 59060976
3-nitro-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]hexanedioic acid
CID 59067308
4-[(4Z,7Z,10Z)-dodeca-4,7,10-trienyl]-4-nitroheptanedioic acid
CID 60027702
(8Z,11Z,14Z)-4-nitrohexadeca-8,11,14-trienoic acid
CID 60027704
3-nitro-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]pentanedioic acid
CID 60132428
3-Nitro-3-nonadeca-4,7,10,13-tetraenylhexanedioic acid
CID 72505842
4-Dodeca-4,7,10-trienyl-4-nitroheptanedioic acid
CID 72625957
4-Nitrohexadeca-8,11,14-trienoic acid
CID 72625958
3-Nitro-3-nonadeca-4,7,10,13-tetraenylpentanedioic acid
CID 72659024
4-Nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioic acid
CID 73016856

Frequently Asked Questions

What is the IUPAC name of 4-heptadeca-2,5,8,11-tetraenyl-4-nitroheptanedioic acid?
The IUPAC name of 4-heptadeca-2,5,8,11-tetraenyl-4-nitroheptanedioic acid (CID 72503927) is 4-heptadeca-2,5,8,11-tetraenyl-4-nitroheptanedioic acid.
What is the SMILES notation for 4-heptadeca-2,5,8,11-tetraenyl-4-nitroheptanedioic acid?
The canonical SMILES for 4-heptadeca-2,5,8,11-tetraenyl-4-nitroheptanedioic acid is CCCCCC=CCC=CCC=CCC=CCC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-].
What is the InChIKey of 4-heptadeca-2,5,8,11-tetraenyl-4-nitroheptanedioic acid?
The InChIKey is PBMQIJREYYRJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(25(30)31,20-17-22(26)27)21-18-23(28)29/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 4-heptadeca-2,5,8,11-tetraenyl-4-nitroheptanedioic acid?
4-heptadeca-2,5,8,11-tetraenyl-4-nitroheptanedioic acid has a molecular weight of 435.56 g/mol, XLogP of 6.10, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptadeca-2,5,8,11-tetraenyl-4-nitroheptanedioic acid is sourced from PubChem (CID 72503927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).