3-(7-nitroicosa-5,7,11,14-tetraenylsulfanyl)propanoic acid

C23H37NO4S — CID 123388068

IUPAC3-(7-nitroicosa-5,7,11,14-tetraenylsulfanyl)propanoic acid
SMILESCCCCCC=CCC=CCCC=C(C=CCCCCSCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C23H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-14-17-22(24(27)28)18-15-12-13-16-20-29-21-19-23(25)26/h6-7,9-10,15,17-18H,2-5,8,11-14,16,19-21H2,1H3,(H,25,26)
InChIKeyYRMSBZOQURBSJU-UHFFFAOYSA-N
MW423.62 g/mol
LogP6.94
Rot. Bonds19

About 3-(7-nitroicosa-5,7,11,14-tetraenylsulfanyl)propanoic acid

3-(7-nitroicosa-5,7,11,14-tetraenylsulfanyl)propanoic acid (PubChem CID 123388068) has the molecular formula C23H37NO4S and a molecular weight of 423.62 g/mol. Its IUPAC name is 3-(7-nitroicosa-5,7,11,14-tetraenylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(7-nitroicosa-5,7,11,14-tetraenylsulfanyl)propanoic acid
PubChem CID123388068
Molecular FormulaC23H37NO4S
Molecular Weight423.62 g/mol
Exact Mass423.24
IUPAC Name3-(7-nitroicosa-5,7,11,14-tetraenylsulfanyl)propanoic acid
SMILESCCCCCC=CCC=CCCC=C(C=CCCCCSCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C23H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-14-17-22(24(27)28)18-15-12-13-16-20-29-21-19-23(25)26/h6-7,9-10,15,17-18H,2-5,8,11-14,16,19-21H2,1H3,(H,25,26)
InChIKeyYRMSBZOQURBSJU-UHFFFAOYSA-N
XLogP6.94
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.62
LogP ≤ 56.94
H-Bond Donors ≤ 51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4E,7E,10E,13E,16Z)-docosa-4,7,10,13,16-pentaenoic acid
CID 122652087
(4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoic acid
CID 5282848
(4Z,7Z,10Z,13Z,16Z,19Z,22Z)-octacosa-4,7,10,13,16,19,22-heptaenoic acid
CID 14647893
(4E,7Z,10Z,13Z,16E)-docosa-4,7,10,13,16-pentaenoic acid
CID 122651983
octadeca-5,8,12-trienoic acid
CID 173410931
(4E,7Z)-hexadeca-4,7-dienoic acid
CID 138137773
(4E,9Z,12E)-octadeca-4,9,12-trienoic acid
CID 125183201
14-nitroicosa-5,8,11,14-tetraenoic acid
CID 75283120
3-nitrododeca-3,6-dienoic acid
CID 123592248
(9Z,12Z)-octadeca-9,12-dienoic acid;sulfane
CID 174831217
(6E,9Z)-pentadeca-6,9-dienoic acid
CID 87445670
(6Z)-octadeca-6,9,12-trienoic acid
CID 87131642

Frequently Asked Questions

What is the IUPAC name of 3-(7-nitroicosa-5,7,11,14-tetraenylsulfanyl)propanoic acid?
The IUPAC name of 3-(7-nitroicosa-5,7,11,14-tetraenylsulfanyl)propanoic acid (CID 123388068) is 3-(7-nitroicosa-5,7,11,14-tetraenylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(7-nitroicosa-5,7,11,14-tetraenylsulfanyl)propanoic acid?
The canonical SMILES for 3-(7-nitroicosa-5,7,11,14-tetraenylsulfanyl)propanoic acid is CCCCCC=CCC=CCCC=C(C=CCCCCSCCC(=O)O)[N+](=O)[O-].
What is the InChIKey of 3-(7-nitroicosa-5,7,11,14-tetraenylsulfanyl)propanoic acid?
The InChIKey is YRMSBZOQURBSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-14-17-22(24(27)28)18-15-12-13-16-20-29-21-19-23(25)26/h6-7,9-10,15,17-18H,2-5,8,11-14,16,19-21H2,1H3,(H,25,26).
What are the key properties of 3-(7-nitroicosa-5,7,11,14-tetraenylsulfanyl)propanoic acid?
3-(7-nitroicosa-5,7,11,14-tetraenylsulfanyl)propanoic acid has a molecular weight of 423.62 g/mol, XLogP of 6.94, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-nitroicosa-5,7,11,14-tetraenylsulfanyl)propanoic acid is sourced from PubChem (CID 123388068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).