3-[(9Z,12E,15Z)-9,15-dinitrooctadeca-9,12,15-trienyl]sulfanylpropanoic acid

C21H34N2O6S — CID 87276088

IUPAC3-[(9Z,12E,15Z)-9,15-dinitrooctadeca-9,12,15-trienyl]sulfanylpropanoic acid
SMILESCC/C=C(/C/C=C/C/C=C(/CCCCCCCCSCCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C21H34N2O6S/c1-2-12-19(22(26)27)13-9-7-10-15-20(23(28)29)14-8-5-3-4-6-11-17-30-18-16-21(24)25/h7,9,12,15H,2-6,8,10-11,13-14,16-18H2,1H3,(H,24,25)/b9-7+,19-12-,20-15-
InChIKeyDITLVHWLKZWCSN-XNBMETETSA-N
MW442.58 g/mol
LogP5.99
Rot. Bonds19

About 3-[(9Z,12E,15Z)-9,15-dinitrooctadeca-9,12,15-trienyl]sulfanylpropanoic acid

3-[(9Z,12E,15Z)-9,15-dinitrooctadeca-9,12,15-trienyl]sulfanylpropanoic acid (PubChem CID 87276088) has the molecular formula C21H34N2O6S and a molecular weight of 442.58 g/mol. Its IUPAC name is 3-[(9Z,12E,15Z)-9,15-dinitrooctadeca-9,12,15-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(9Z,12E,15Z)-9,15-dinitrooctadeca-9,12,15-trienyl]sulfanylpropanoic acid
PubChem CID87276088
Molecular FormulaC21H34N2O6S
Molecular Weight442.58 g/mol
Exact Mass442.21
IUPAC Name3-[(9Z,12E,15Z)-9,15-dinitrooctadeca-9,12,15-trienyl]sulfanylpropanoic acid
SMILESCC/C=C(/C/C=C/C/C=C(/CCCCCCCCSCCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C21H34N2O6S/c1-2-12-19(22(26)27)13-9-7-10-15-20(23(28)29)14-8-5-3-4-6-11-17-30-18-16-21(24)25/h7,9,12,15H,2-6,8,10-11,13-14,16-18H2,1H3,(H,24,25)/b9-7+,19-12-,20-15-
InChIKeyDITLVHWLKZWCSN-XNBMETETSA-N
XLogP5.99
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 3-[(9Z,12E,15Z)-9,15-dinitrooctadeca-9,12,15-trienyl]sulfanylpropanoic acid with MolForge

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Related Compounds

(9Z,12Z,15E)-15-nitrooctadeca-9,12,15-trienoic acid
CID 90092242
(4E,7Z)-4-nitrodeca-4,7-dienoic acid
CID 89285875
(9E,12E,15Z)-9,12-dinitrooctadeca-9,12,15-trienal
CID 173492206
(E)-7-nitrodec-7-en-1-ol
CID 6433081
4-nitropentadeca-3,6,9,12-tetraenoic acid
CID 123360889
(9E,12Z,15Z)-9-nitrooctadeca-9,12,15-trienal
CID 173492351
9-nitrododeca-6,9-dienethioic S-acid
CID 75951689
(9E,12E,15Z)-15-nitrooctadeca-9,12,15-trienal
CID 173492237
14-nitroicosa-5,8,11,14-tetraenoic acid
CID 75283120
3-(7-nitroicosa-5,7,11,14-tetraenylsulfanyl)propanoic acid
CID 123388068
8-nitropentadec-8-enoic acid
CID 123226831
(E)-8-nitrooctadec-8-enoic acid
CID 132533017

Frequently Asked Questions

What is the IUPAC name of 3-[(9Z,12E,15Z)-9,15-dinitrooctadeca-9,12,15-trienyl]sulfanylpropanoic acid?
The IUPAC name of 3-[(9Z,12E,15Z)-9,15-dinitrooctadeca-9,12,15-trienyl]sulfanylpropanoic acid (CID 87276088) is 3-[(9Z,12E,15Z)-9,15-dinitrooctadeca-9,12,15-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(9Z,12E,15Z)-9,15-dinitrooctadeca-9,12,15-trienyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[(9Z,12E,15Z)-9,15-dinitrooctadeca-9,12,15-trienyl]sulfanylpropanoic acid is CC/C=C(/C/C=C/C/C=C(/CCCCCCCCSCCC(=O)O)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 3-[(9Z,12E,15Z)-9,15-dinitrooctadeca-9,12,15-trienyl]sulfanylpropanoic acid?
The InChIKey is DITLVHWLKZWCSN-XNBMETETSA-N. The full InChI is InChI=1S/C21H34N2O6S/c1-2-12-19(22(26)27)13-9-7-10-15-20(23(28)29)14-8-5-3-4-6-11-17-30-18-16-21(24)25/h7,9,12,15H,2-6,8,10-11,13-14,16-18H2,1H3,(H,24,25)/b9-7+,19-12-,20-15-.
What are the key properties of 3-[(9Z,12E,15Z)-9,15-dinitrooctadeca-9,12,15-trienyl]sulfanylpropanoic acid?
3-[(9Z,12E,15Z)-9,15-dinitrooctadeca-9,12,15-trienyl]sulfanylpropanoic acid has a molecular weight of 442.58 g/mol, XLogP of 5.99, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9Z,12E,15Z)-9,15-dinitrooctadeca-9,12,15-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 87276088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).