8-acetyl-12-hydroxy-13-propylsulfanyltridecanoic acid

C18H34O4S — CID 22759333

IUPAC8-acetyl-12-hydroxy-13-propylsulfanyltridecanoic acid
SMILESCCCSCC(O)CCCC(CCCCCCC(=O)O)C(C)=O
InChIInChI=1S/C18H34O4S/c1-3-13-23-14-17(20)11-8-10-16(15(2)19)9-6-4-5-7-12-18(21)22/h16-17,20H,3-14H2,1-2H3,(H,21,22)
InChIKeyBHSOMMRNYWXNGA-UHFFFAOYSA-N
MW346.53 g/mol
LogP4.29
Rot. Bonds16

About 8-acetyl-12-hydroxy-13-propylsulfanyltridecanoic acid

8-acetyl-12-hydroxy-13-propylsulfanyltridecanoic acid (PubChem CID 22759333) has the molecular formula C18H34O4S and a molecular weight of 346.53 g/mol. Its IUPAC name is 8-acetyl-12-hydroxy-13-propylsulfanyltridecanoic acid.

Molecular Properties

Compound Name8-acetyl-12-hydroxy-13-propylsulfanyltridecanoic acid
PubChem CID22759333
Molecular FormulaC18H34O4S
Molecular Weight346.53 g/mol
Exact Mass346.22
IUPAC Name8-acetyl-12-hydroxy-13-propylsulfanyltridecanoic acid
SMILESCCCSCC(O)CCCC(CCCCCCC(=O)O)C(C)=O
InChIInChI=1S/C18H34O4S/c1-3-13-23-14-17(20)11-8-10-16(15(2)19)9-6-4-5-7-12-18(21)22/h16-17,20H,3-14H2,1-2H3,(H,21,22)
InChIKeyBHSOMMRNYWXNGA-UHFFFAOYSA-N
XLogP4.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.53
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 8-acetyl-12-hydroxy-13-propylsulfanyltridecanoic acid?
The IUPAC name of 8-acetyl-12-hydroxy-13-propylsulfanyltridecanoic acid (CID 22759333) is 8-acetyl-12-hydroxy-13-propylsulfanyltridecanoic acid.
What is the SMILES notation for 8-acetyl-12-hydroxy-13-propylsulfanyltridecanoic acid?
The canonical SMILES for 8-acetyl-12-hydroxy-13-propylsulfanyltridecanoic acid is CCCSCC(O)CCCC(CCCCCCC(=O)O)C(C)=O.
What is the InChIKey of 8-acetyl-12-hydroxy-13-propylsulfanyltridecanoic acid?
The InChIKey is BHSOMMRNYWXNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4S/c1-3-13-23-14-17(20)11-8-10-16(15(2)19)9-6-4-5-7-12-18(21)22/h16-17,20H,3-14H2,1-2H3,(H,21,22).
What are the key properties of 8-acetyl-12-hydroxy-13-propylsulfanyltridecanoic acid?
8-acetyl-12-hydroxy-13-propylsulfanyltridecanoic acid has a molecular weight of 346.53 g/mol, XLogP of 4.29, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-12-hydroxy-13-propylsulfanyltridecanoic acid is sourced from PubChem (CID 22759333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).