13-hydroxy-12-nitrooctadec-9-enoic acid

C18H33NO5 — CID 86094608

IUPAC13-hydroxy-12-nitrooctadec-9-enoic acid
SMILESCCCCCC(O)C(CC=CCCCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C18H33NO5/c1-2-3-10-14-17(20)16(19(23)24)13-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,20H,2-7,9-10,12-15H2,1H3,(H,21,22)
InChIKeyGCOSNHMAISDQSM-UHFFFAOYSA-N
MW343.46 g/mol
LogP4.33
Rot. Bonds16

About 13-hydroxy-12-nitrooctadec-9-enoic acid

13-hydroxy-12-nitrooctadec-9-enoic acid (PubChem CID 86094608) has the molecular formula C18H33NO5 and a molecular weight of 343.46 g/mol. Its IUPAC name is 13-hydroxy-12-nitrooctadec-9-enoic acid.

Molecular Properties

Compound Name13-hydroxy-12-nitrooctadec-9-enoic acid
PubChem CID86094608
Molecular FormulaC18H33NO5
Molecular Weight343.46 g/mol
Exact Mass343.24
IUPAC Name13-hydroxy-12-nitrooctadec-9-enoic acid
SMILESCCCCCC(O)C(CC=CCCCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C18H33NO5/c1-2-3-10-14-17(20)16(19(23)24)13-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,20H,2-7,9-10,12-15H2,1H3,(H,21,22)
InChIKeyGCOSNHMAISDQSM-UHFFFAOYSA-N
XLogP4.33
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 54.33
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'}

Analyze 13-hydroxy-12-nitrooctadec-9-enoic 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

(Z)-13-hydroxy-12-nitrooctadec-9-enoic acid
CID 88900450
(Z)-12,13-dihydroxyoctadec-9-enoic acid
CID 10236635
10-hydroxy-9-nitroicosanoic acid
CID 89267171
(5Z,11Z,14Z)-8-hydroxy-9-nitroicosa-5,11,14-trienoic acid
CID 101152126
(5Z,8Z,14Z)-12-hydroxy-11-nitroicosa-5,8,14-trienoic acid
CID 101152121
12-hydroxyicos-14-enoic acid
CID 169277255
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
CID 131874957
CID 131874957
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
(Z)-8,14-dihydroxy-9,15-dinitroicos-11-enal
CID 90092113

Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-12-nitrooctadec-9-enoic acid?
The IUPAC name of 13-hydroxy-12-nitrooctadec-9-enoic acid (CID 86094608) is 13-hydroxy-12-nitrooctadec-9-enoic acid.
What is the SMILES notation for 13-hydroxy-12-nitrooctadec-9-enoic acid?
The canonical SMILES for 13-hydroxy-12-nitrooctadec-9-enoic acid is CCCCCC(O)C(CC=CCCCCCCCC(=O)O)[N+](=O)[O-].
What is the InChIKey of 13-hydroxy-12-nitrooctadec-9-enoic acid?
The InChIKey is GCOSNHMAISDQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO5/c1-2-3-10-14-17(20)16(19(23)24)13-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,20H,2-7,9-10,12-15H2,1H3,(H,21,22).
What are the key properties of 13-hydroxy-12-nitrooctadec-9-enoic acid?
13-hydroxy-12-nitrooctadec-9-enoic acid has a molecular weight of 343.46 g/mol, XLogP of 4.33, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-12-nitrooctadec-9-enoic acid is sourced from PubChem (CID 86094608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).