12-(trioxidanyl)octadecanoic acid

C18H36O5 — CID 19862057

IUPAC12-(trioxidanyl)octadecanoic acid
SMILESCCCCCCC(CCCCCCCCCCC(=O)O)OOO
InChIInChI=1S/C18H36O5/c1-2-3-4-11-14-17(22-23-21)15-12-9-7-5-6-8-10-13-16-18(19)20/h17,21H,2-16H2,1H3,(H,19,20)
InChIKeyNHGWGUOMGOSSHQ-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.73
Rot. Bonds18

About 12-(trioxidanyl)octadecanoic acid

12-(trioxidanyl)octadecanoic acid (PubChem CID 19862057) has the molecular formula C18H36O5 and a molecular weight of 332.48 g/mol. Its IUPAC name is 12-(trioxidanyl)octadecanoic acid.

Molecular Properties

Compound Name12-(trioxidanyl)octadecanoic acid
PubChem CID19862057
Molecular FormulaC18H36O5
Molecular Weight332.48 g/mol
Exact Mass332.26
IUPAC Name12-(trioxidanyl)octadecanoic acid
SMILESCCCCCCC(CCCCCCCCCCC(=O)O)OOO
InChIInChI=1S/C18H36O5/c1-2-3-4-11-14-17(22-23-21)15-12-9-7-5-6-8-10-13-16-18(19)20/h17,21H,2-16H2,1H3,(H,19,20)
InChIKeyNHGWGUOMGOSSHQ-UHFFFAOYSA-N
XLogP5.73
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

13-hydroperoxyoctadecanoic acid
CID 86209099
13-methoxyhenicosanoic acid
CID 15389271
6,9,12-trimethoxyoctadecanoic acid
CID 22371562
11-tetracosanoyloxytetracosanoic acid
CID 133051703
9-pentadecanoyloxynonadecanoic acid
CID 138160959
9-docosanoyloxynonadecanoic acid
CID 138220014
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688
14-tetracosanoyloxyicosanoic acid
CID 133051669
7-dodecanoyloxydodecanoic acid
CID 138297320
12-hexadecanoyloxytetracosanoic acid
CID 133048932
9-hexadecanoyloxydocosanoic acid
CID 133048909

Frequently Asked Questions

What is the IUPAC name of 12-(trioxidanyl)octadecanoic acid?
The IUPAC name of 12-(trioxidanyl)octadecanoic acid (CID 19862057) is 12-(trioxidanyl)octadecanoic acid.
What is the SMILES notation for 12-(trioxidanyl)octadecanoic acid?
The canonical SMILES for 12-(trioxidanyl)octadecanoic acid is CCCCCCC(CCCCCCCCCCC(=O)O)OOO.
What is the InChIKey of 12-(trioxidanyl)octadecanoic acid?
The InChIKey is NHGWGUOMGOSSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O5/c1-2-3-4-11-14-17(22-23-21)15-12-9-7-5-6-8-10-13-16-18(19)20/h17,21H,2-16H2,1H3,(H,19,20).
What are the key properties of 12-(trioxidanyl)octadecanoic acid?
12-(trioxidanyl)octadecanoic acid has a molecular weight of 332.48 g/mol, XLogP of 5.73, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(trioxidanyl)octadecanoic acid is sourced from PubChem (CID 19862057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).