12-hydroxy-8-methylsulfonyl-13-propoxytridecanoic acid

C17H34O6S — CID 21317547

IUPAC12-hydroxy-8-methylsulfonyl-13-propoxytridecanoic acid
SMILESCCCOCC(O)CCCC(CCCCCCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C17H34O6S/c1-3-13-23-14-15(18)9-8-11-16(24(2,21)22)10-6-4-5-7-12-17(19)20/h15-16,18H,3-14H2,1-2H3,(H,19,20)
InChIKeyIKDJIINJTDAKDE-UHFFFAOYSA-N
MW366.52 g/mol
LogP2.78
Rot. Bonds16

About 12-hydroxy-8-methylsulfonyl-13-propoxytridecanoic acid

12-hydroxy-8-methylsulfonyl-13-propoxytridecanoic acid (PubChem CID 21317547) has the molecular formula C17H34O6S and a molecular weight of 366.52 g/mol. Its IUPAC name is 12-hydroxy-8-methylsulfonyl-13-propoxytridecanoic acid.

Molecular Properties

Compound Name12-hydroxy-8-methylsulfonyl-13-propoxytridecanoic acid
PubChem CID21317547
Molecular FormulaC17H34O6S
Molecular Weight366.52 g/mol
Exact Mass366.21
IUPAC Name12-hydroxy-8-methylsulfonyl-13-propoxytridecanoic acid
SMILESCCCOCC(O)CCCC(CCCCCCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C17H34O6S/c1-3-13-23-14-15(18)9-8-11-16(24(2,21)22)10-6-4-5-7-12-17(19)20/h15-16,18H,3-14H2,1-2H3,(H,19,20)
InChIKeyIKDJIINJTDAKDE-UHFFFAOYSA-N
XLogP2.78
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylsulfonyl-13-propoxytridecanoic acid?
The IUPAC name of 12-hydroxy-8-methylsulfonyl-13-propoxytridecanoic acid (CID 21317547) is 12-hydroxy-8-methylsulfonyl-13-propoxytridecanoic acid.
What is the SMILES notation for 12-hydroxy-8-methylsulfonyl-13-propoxytridecanoic acid?
The canonical SMILES for 12-hydroxy-8-methylsulfonyl-13-propoxytridecanoic acid is CCCOCC(O)CCCC(CCCCCCC(=O)O)S(C)(=O)=O.
What is the InChIKey of 12-hydroxy-8-methylsulfonyl-13-propoxytridecanoic acid?
The InChIKey is IKDJIINJTDAKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O6S/c1-3-13-23-14-15(18)9-8-11-16(24(2,21)22)10-6-4-5-7-12-17(19)20/h15-16,18H,3-14H2,1-2H3,(H,19,20).
What are the key properties of 12-hydroxy-8-methylsulfonyl-13-propoxytridecanoic acid?
12-hydroxy-8-methylsulfonyl-13-propoxytridecanoic acid has a molecular weight of 366.52 g/mol, XLogP of 2.78, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-8-methylsulfonyl-13-propoxytridecanoic acid is sourced from PubChem (CID 21317547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).