7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptanoic acid

C18H36O4S — CID 10291441

IUPAC7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptanoic acid
SMILESCC(C)(CO)CCCCCS(=O)CCCCCC(C)(C)C(=O)O
InChIInChI=1S/C18H36O4S/c1-17(2,15-19)11-7-5-9-13-23(22)14-10-6-8-12-18(3,4)16(20)21/h19H,5-15H2,1-4H3,(H,20,21)
InChIKeyFTMZPRDDMLIZOS-UHFFFAOYSA-N
MW348.55 g/mol
LogP3.99
Rot. Bonds14

About 7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptanoic acid

7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptanoic acid (PubChem CID 10291441) has the molecular formula C18H36O4S and a molecular weight of 348.55 g/mol. Its IUPAC name is 7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptanoic acid.

Molecular Properties

Compound Name7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptanoic acid
PubChem CID10291441
Molecular FormulaC18H36O4S
Molecular Weight348.55 g/mol
Exact Mass348.23
IUPAC Name7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptanoic acid
SMILESCC(C)(CO)CCCCCS(=O)CCCCCC(C)(C)C(=O)O
InChIInChI=1S/C18H36O4S/c1-17(2,15-19)11-7-5-9-13-23(22)14-10-6-8-12-18(3,4)16(20)21/h19H,5-15H2,1-4H3,(H,20,21)
InChIKeyFTMZPRDDMLIZOS-UHFFFAOYSA-N
XLogP3.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.55
LogP ≤ 53.99
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 7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptanoic acid?
The IUPAC name of 7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptanoic acid (CID 10291441) is 7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptanoic acid.
What is the SMILES notation for 7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptanoic acid?
The canonical SMILES for 7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptanoic acid is CC(C)(CO)CCCCCS(=O)CCCCCC(C)(C)C(=O)O.
What is the InChIKey of 7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptanoic acid?
The InChIKey is FTMZPRDDMLIZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4S/c1-17(2,15-19)11-7-5-9-13-23(22)14-10-6-8-12-18(3,4)16(20)21/h19H,5-15H2,1-4H3,(H,20,21).
What are the key properties of 7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptanoic acid?
7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptanoic acid has a molecular weight of 348.55 g/mol, XLogP of 3.99, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-hydroxy-6,6-dimethylheptyl)sulfinyl-2,2-dimethylheptanoic acid is sourced from PubChem (CID 10291441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).