12-hydroxy-8-methylsulfanylheptadecanoic acid

C18H36O3S — CID 21317582

IUPAC12-hydroxy-8-methylsulfanylheptadecanoic acid
SMILESCCCCCC(O)CCCC(CCCCCCC(=O)O)SC
InChIInChI=1S/C18H36O3S/c1-3-4-7-11-16(19)12-10-14-17(22-2)13-8-5-6-9-15-18(20)21/h16-17,19H,3-15H2,1-2H3,(H,20,21)
InChIKeyGSLDYEUXPPAHCC-UHFFFAOYSA-N
MW332.55 g/mol
LogP5.25
Rot. Bonds16

About 12-hydroxy-8-methylsulfanylheptadecanoic acid

12-hydroxy-8-methylsulfanylheptadecanoic acid (PubChem CID 21317582) has the molecular formula C18H36O3S and a molecular weight of 332.55 g/mol. Its IUPAC name is 12-hydroxy-8-methylsulfanylheptadecanoic acid.

Molecular Properties

Compound Name12-hydroxy-8-methylsulfanylheptadecanoic acid
PubChem CID21317582
Molecular FormulaC18H36O3S
Molecular Weight332.55 g/mol
Exact Mass332.24
IUPAC Name12-hydroxy-8-methylsulfanylheptadecanoic acid
SMILESCCCCCC(O)CCCC(CCCCCCC(=O)O)SC
InChIInChI=1S/C18H36O3S/c1-3-4-7-11-16(19)12-10-14-17(22-2)13-8-5-6-9-15-18(20)21/h16-17,19H,3-15H2,1-2H3,(H,20,21)
InChIKeyGSLDYEUXPPAHCC-UHFFFAOYSA-N
XLogP5.25
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.55
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-8-methylsulfanylheptadecanoic acid?
The IUPAC name of 12-hydroxy-8-methylsulfanylheptadecanoic acid (CID 21317582) is 12-hydroxy-8-methylsulfanylheptadecanoic acid.
What is the SMILES notation for 12-hydroxy-8-methylsulfanylheptadecanoic acid?
The canonical SMILES for 12-hydroxy-8-methylsulfanylheptadecanoic acid is CCCCCC(O)CCCC(CCCCCCC(=O)O)SC.
What is the InChIKey of 12-hydroxy-8-methylsulfanylheptadecanoic acid?
The InChIKey is GSLDYEUXPPAHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3S/c1-3-4-7-11-16(19)12-10-14-17(22-2)13-8-5-6-9-15-18(20)21/h16-17,19H,3-15H2,1-2H3,(H,20,21).
What are the key properties of 12-hydroxy-8-methylsulfanylheptadecanoic acid?
12-hydroxy-8-methylsulfanylheptadecanoic acid has a molecular weight of 332.55 g/mol, XLogP of 5.25, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-8-methylsulfanylheptadecanoic acid is sourced from PubChem (CID 21317582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).