12-hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid

C19H38O4S — CID 21317536

IUPAC12-hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid
SMILESCCCCCC(O)CCCC(CCCCCCC(=O)O)SCCO
InChIInChI=1S/C19H38O4S/c1-2-3-6-10-17(21)11-9-13-18(24-16-15-20)12-7-4-5-8-14-19(22)23/h17-18,20-21H,2-16H2,1H3,(H,22,23)
InChIKeyCHQQWSXEHAIOJB-UHFFFAOYSA-N
MW362.58 g/mol
LogP4.62
Rot. Bonds18

About 12-hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid

12-hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid (PubChem CID 21317536) has the molecular formula C19H38O4S and a molecular weight of 362.58 g/mol. Its IUPAC name is 12-hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid.

Molecular Properties

Compound Name12-hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid
PubChem CID21317536
Molecular FormulaC19H38O4S
Molecular Weight362.58 g/mol
Exact Mass362.25
IUPAC Name12-hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid
SMILESCCCCCC(O)CCCC(CCCCCCC(=O)O)SCCO
InChIInChI=1S/C19H38O4S/c1-2-3-6-10-17(21)11-9-13-18(24-16-15-20)12-7-4-5-8-14-19(22)23/h17-18,20-21H,2-16H2,1H3,(H,22,23)
InChIKeyCHQQWSXEHAIOJB-UHFFFAOYSA-N
XLogP4.62
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.58
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid?
The IUPAC name of 12-hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid (CID 21317536) is 12-hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid.
What is the SMILES notation for 12-hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid?
The canonical SMILES for 12-hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid is CCCCCC(O)CCCC(CCCCCCC(=O)O)SCCO.
What is the InChIKey of 12-hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid?
The InChIKey is CHQQWSXEHAIOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O4S/c1-2-3-6-10-17(21)11-9-13-18(24-16-15-20)12-7-4-5-8-14-19(22)23/h17-18,20-21H,2-16H2,1H3,(H,22,23).
What are the key properties of 12-hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid?
12-hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid has a molecular weight of 362.58 g/mol, XLogP of 4.62, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid is sourced from PubChem (CID 21317536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).