12-hydroxyoctadecanoic acid;hydrate

C18H38O4 — CID 87513867

IUPAC12-hydroxyoctadecanoic acid;hydrate
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)O.O
InChIInChI=1S/C18H36O3.H2O/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h17,19H,2-16H2,1H3,(H,20,21);1H2
InChIKeyNOCWNFXRHAVTGQ-UHFFFAOYSA-N
MW318.50 g/mol
LogP4.48
Rot. Bonds16

About 12-hydroxyoctadecanoic acid;hydrate

12-hydroxyoctadecanoic acid;hydrate (PubChem CID 87513867) has the molecular formula C18H38O4 and a molecular weight of 318.50 g/mol. Its IUPAC name is 12-hydroxyoctadecanoic acid;hydrate.

Molecular Properties

Compound Name12-hydroxyoctadecanoic acid;hydrate
PubChem CID87513867
Molecular FormulaC18H38O4
Molecular Weight318.50 g/mol
Exact Mass318.28
IUPAC Name12-hydroxyoctadecanoic acid;hydrate
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)O.O
InChIInChI=1S/C18H36O3.H2O/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h17,19H,2-16H2,1H3,(H,20,21);1H2
InChIKeyNOCWNFXRHAVTGQ-UHFFFAOYSA-N
XLogP4.48
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
(7S)-7-hydroxyoctadecanoic acid
CID 162672751
12-hydroxyheptacosanoic acid
CID 169276954
20-hydroxyoctacosanoic acid
CID 169277392

Frequently Asked Questions

What is the IUPAC name of 12-hydroxyoctadecanoic acid;hydrate?
The IUPAC name of 12-hydroxyoctadecanoic acid;hydrate (CID 87513867) is 12-hydroxyoctadecanoic acid;hydrate.
What is the SMILES notation for 12-hydroxyoctadecanoic acid;hydrate?
The canonical SMILES for 12-hydroxyoctadecanoic acid;hydrate is CCCCCCC(O)CCCCCCCCCCC(=O)O.O.
What is the InChIKey of 12-hydroxyoctadecanoic acid;hydrate?
The InChIKey is NOCWNFXRHAVTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3.H2O/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h17,19H,2-16H2,1H3,(H,20,21);1H2.
What are the key properties of 12-hydroxyoctadecanoic acid;hydrate?
12-hydroxyoctadecanoic acid;hydrate has a molecular weight of 318.50 g/mol, XLogP of 4.48, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxyoctadecanoic acid;hydrate is sourced from PubChem (CID 87513867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).