10,10,12-trihydroxyoctadecanoic acid

C18H36O5 — CID 141036913

IUPAC10,10,12-trihydroxyoctadecanoic acid
SMILESCCCCCCC(O)CC(O)(O)CCCCCCCCC(=O)O
InChIInChI=1S/C18H36O5/c1-2-3-4-9-12-16(19)15-18(22,23)14-11-8-6-5-7-10-13-17(20)21/h16,19,22-23H,2-15H2,1H3,(H,20,21)
InChIKeyBMSNQWIKIOWSBR-UHFFFAOYSA-N
MW332.48 g/mol
LogP3.59
Rot. Bonds16

About 10,10,12-trihydroxyoctadecanoic acid

10,10,12-trihydroxyoctadecanoic acid (PubChem CID 141036913) has the molecular formula C18H36O5 and a molecular weight of 332.48 g/mol. Its IUPAC name is 10,10,12-trihydroxyoctadecanoic acid.

Molecular Properties

Compound Name10,10,12-trihydroxyoctadecanoic acid
PubChem CID141036913
Molecular FormulaC18H36O5
Molecular Weight332.48 g/mol
Exact Mass332.26
IUPAC Name10,10,12-trihydroxyoctadecanoic acid
SMILESCCCCCCC(O)CC(O)(O)CCCCCCCCC(=O)O
InChIInChI=1S/C18H36O5/c1-2-3-4-9-12-16(19)15-18(22,23)14-11-8-6-5-7-10-13-17(20)21/h16,19,22-23H,2-15H2,1H3,(H,20,21)
InChIKeyBMSNQWIKIOWSBR-UHFFFAOYSA-N
XLogP3.59
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

18,21-dihydroxytriacontanoic acid
CID 169277047
calcium;hydride;9-hydroxyoctadecanoic acid
CID 174336472
2,2-dihydroxyoctadecanoic acid;12-hydroxyoctadecanoic acid
CID 88670626
21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
14-hydroxypentacosanoic acid
CID 169276940
12-hydroxyheptadecanoic acid
CID 15110021
9-hydroxytriacontanoic acid
CID 169277258
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603
(8S)-8-hydroxytetradecanoic acid
CID 123133458

Frequently Asked Questions

What is the IUPAC name of 10,10,12-trihydroxyoctadecanoic acid?
The IUPAC name of 10,10,12-trihydroxyoctadecanoic acid (CID 141036913) is 10,10,12-trihydroxyoctadecanoic acid.
What is the SMILES notation for 10,10,12-trihydroxyoctadecanoic acid?
The canonical SMILES for 10,10,12-trihydroxyoctadecanoic acid is CCCCCCC(O)CC(O)(O)CCCCCCCCC(=O)O.
What is the InChIKey of 10,10,12-trihydroxyoctadecanoic acid?
The InChIKey is BMSNQWIKIOWSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O5/c1-2-3-4-9-12-16(19)15-18(22,23)14-11-8-6-5-7-10-13-17(20)21/h16,19,22-23H,2-15H2,1H3,(H,20,21).
What are the key properties of 10,10,12-trihydroxyoctadecanoic acid?
10,10,12-trihydroxyoctadecanoic acid has a molecular weight of 332.48 g/mol, XLogP of 3.59, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10,12-trihydroxyoctadecanoic acid is sourced from PubChem (CID 141036913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).