10-hydroxy-9-nitroicosanoic acid

C20H39NO5 — CID 89267171

IUPAC10-hydroxy-9-nitroicosanoic acid
SMILESCCCCCCCCCCC(O)C(CCCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C20H39NO5/c1-2-3-4-5-6-7-10-13-16-19(22)18(21(25)26)15-12-9-8-11-14-17-20(23)24/h18-19,22H,2-17H2,1H3,(H,23,24)
InChIKeyHYPNWNPGVKMDKV-UHFFFAOYSA-N
MW373.53 g/mol
LogP5.34
Rot. Bonds19

About 10-hydroxy-9-nitroicosanoic acid

10-hydroxy-9-nitroicosanoic acid (PubChem CID 89267171) has the molecular formula C20H39NO5 and a molecular weight of 373.53 g/mol. Its IUPAC name is 10-hydroxy-9-nitroicosanoic acid.

Molecular Properties

Compound Name10-hydroxy-9-nitroicosanoic acid
PubChem CID89267171
Molecular FormulaC20H39NO5
Molecular Weight373.53 g/mol
Exact Mass373.28
IUPAC Name10-hydroxy-9-nitroicosanoic acid
SMILESCCCCCCCCCCC(O)C(CCCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C20H39NO5/c1-2-3-4-5-6-7-10-13-16-19(22)18(21(25)26)15-12-9-8-11-14-17-20(23)24/h18-19,22H,2-17H2,1H3,(H,23,24)
InChIKeyHYPNWNPGVKMDKV-UHFFFAOYSA-N
XLogP5.34
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.53
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

13-hydroxy-12-nitrooctadec-9-enoic acid
CID 86094608
(Z)-13-hydroxy-12-nitrooctadec-9-enoic acid
CID 88900450
10-ethyl-9-nitrooctadecanoic acid
CID 155061176
(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605
12-nitroicosanoic acid
CID 89267062
5,6-dihydroxyoctadecanoic acid
CID 5282926
methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate
CID 46861952
methyl (5S)-5-hydroxy-4-nitroheptadecanoate
CID 134943206
(9S,10S)-9-chloro-10-hydroxyoctadecanoic acid
CID 122201337
(9R,10S)-10-chloro-9-hydroxyoctadecanoic acid
CID 121231139
10-chloro-9-hydroxyoctadecanoic acid
CID 3014115
4-nitrononan-3-ol
CID 22000524

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-9-nitroicosanoic acid?
The IUPAC name of 10-hydroxy-9-nitroicosanoic acid (CID 89267171) is 10-hydroxy-9-nitroicosanoic acid.
What is the SMILES notation for 10-hydroxy-9-nitroicosanoic acid?
The canonical SMILES for 10-hydroxy-9-nitroicosanoic acid is CCCCCCCCCCC(O)C(CCCCCCCC(=O)O)[N+](=O)[O-].
What is the InChIKey of 10-hydroxy-9-nitroicosanoic acid?
The InChIKey is HYPNWNPGVKMDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO5/c1-2-3-4-5-6-7-10-13-16-19(22)18(21(25)26)15-12-9-8-11-14-17-20(23)24/h18-19,22H,2-17H2,1H3,(H,23,24).
What are the key properties of 10-hydroxy-9-nitroicosanoic acid?
10-hydroxy-9-nitroicosanoic acid has a molecular weight of 373.53 g/mol, XLogP of 5.34, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-9-nitroicosanoic acid is sourced from PubChem (CID 89267171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).