2-(12-nitrooctadeca-9,12-dienylsulfinyl)acetic acid

C20H35NO5S — CID 75952237

IUPAC2-(12-nitrooctadeca-9,12-dienylsulfinyl)acetic acid
SMILESCCCCCC=C(CC=CCCCCCCCCS(=O)CC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C20H35NO5S/c1-2-3-4-12-15-19(21(24)25)16-13-10-8-6-5-7-9-11-14-17-27(26)18-20(22)23/h10,13,15H,2-9,11-12,14,16-18H2,1H3,(H,22,23)
InChIKeyASPCAJLPLMGUOR-UHFFFAOYSA-N
MW401.57 g/mol
LogP5.24
Rot. Bonds18

About 2-(12-nitrooctadeca-9,12-dienylsulfinyl)acetic acid

2-(12-nitrooctadeca-9,12-dienylsulfinyl)acetic acid (PubChem CID 75952237) has the molecular formula C20H35NO5S and a molecular weight of 401.57 g/mol. Its IUPAC name is 2-(12-nitrooctadeca-9,12-dienylsulfinyl)acetic acid.

Molecular Properties

Compound Name2-(12-nitrooctadeca-9,12-dienylsulfinyl)acetic acid
PubChem CID75952237
Molecular FormulaC20H35NO5S
Molecular Weight401.57 g/mol
Exact Mass401.22
IUPAC Name2-(12-nitrooctadeca-9,12-dienylsulfinyl)acetic acid
SMILESCCCCCC=C(CC=CCCCCCCCCS(=O)CC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C20H35NO5S/c1-2-3-4-12-15-19(21(24)25)16-13-10-8-6-5-7-9-11-14-17-27(26)18-20(22)23/h10,13,15H,2-9,11-12,14,16-18H2,1H3,(H,22,23)
InChIKeyASPCAJLPLMGUOR-UHFFFAOYSA-N
XLogP5.24
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.57
LogP ≤ 55.24
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'}

Analyze 2-(12-nitrooctadeca-9,12-dienylsulfinyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

14-nitroicosa-5,8,11,14-tetraenoic acid
CID 75283120
(6Z,9Z,12E)-7,10-dinitrooctadeca-6,9,12-trienal
CID 173492098
(4Z,7Z,10Z,13Z,16E)-16-nitrodocosa-4,7,10,13,16-pentaenal
CID 173492145
(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
10-nitrohexadec-9-enoic acid
CID 74955183
8-nitropentadec-8-enoic acid
CID 123226831
(E)-8-nitrooctadec-8-enoic acid
CID 132533017
(9Z,12Z,15E)-15-nitrooctadeca-9,12,15-trienoic acid
CID 90092242
3-nitrododeca-3,6-dienoic acid
CID 123592248
(Z)-12-pentylsulfinyldodec-9-enoic acid
CID 100919133
carbonic acid;(Z)-octadec-9-ene
CID 87599003

Frequently Asked Questions

What is the IUPAC name of 2-(12-nitrooctadeca-9,12-dienylsulfinyl)acetic acid?
The IUPAC name of 2-(12-nitrooctadeca-9,12-dienylsulfinyl)acetic acid (CID 75952237) is 2-(12-nitrooctadeca-9,12-dienylsulfinyl)acetic acid.
What is the SMILES notation for 2-(12-nitrooctadeca-9,12-dienylsulfinyl)acetic acid?
The canonical SMILES for 2-(12-nitrooctadeca-9,12-dienylsulfinyl)acetic acid is CCCCCC=C(CC=CCCCCCCCCS(=O)CC(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-(12-nitrooctadeca-9,12-dienylsulfinyl)acetic acid?
The InChIKey is ASPCAJLPLMGUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO5S/c1-2-3-4-12-15-19(21(24)25)16-13-10-8-6-5-7-9-11-14-17-27(26)18-20(22)23/h10,13,15H,2-9,11-12,14,16-18H2,1H3,(H,22,23).
What are the key properties of 2-(12-nitrooctadeca-9,12-dienylsulfinyl)acetic acid?
2-(12-nitrooctadeca-9,12-dienylsulfinyl)acetic acid has a molecular weight of 401.57 g/mol, XLogP of 5.24, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-nitrooctadeca-9,12-dienylsulfinyl)acetic acid is sourced from PubChem (CID 75952237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).