6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfinyl-2,2-dimethylhexanoic acid

C17H32O5S — CID 18752759

IUPAC6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfinyl-2,2-dimethylhexanoic acid
SMILESCOC(=O)C(C)(C)CCCCS(=O)CCCCC(C)(C)C(=O)O
InChIInChI=1S/C17H32O5S/c1-16(2,14(18)19)10-6-8-12-23(21)13-9-7-11-17(3,4)15(20)22-5/h6-13H2,1-5H3,(H,18,19)
InChIKeyPLOFZZFQIAAHRZ-UHFFFAOYSA-N
MW348.51 g/mol
LogP3.39
Rot. Bonds12

About 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfinyl-2,2-dimethylhexanoic acid

6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfinyl-2,2-dimethylhexanoic acid (PubChem CID 18752759) has the molecular formula C17H32O5S and a molecular weight of 348.51 g/mol. Its IUPAC name is 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfinyl-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfinyl-2,2-dimethylhexanoic acid
PubChem CID18752759
Molecular FormulaC17H32O5S
Molecular Weight348.51 g/mol
Exact Mass348.20
IUPAC Name6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfinyl-2,2-dimethylhexanoic acid
SMILESCOC(=O)C(C)(C)CCCCS(=O)CCCCC(C)(C)C(=O)O
InChIInChI=1S/C17H32O5S/c1-16(2,14(18)19)10-6-8-12-23(21)13-9-7-11-17(3,4)15(20)22-5/h6-13H2,1-5H3,(H,18,19)
InChIKeyPLOFZZFQIAAHRZ-UHFFFAOYSA-N
XLogP3.39
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.39
H-Bond Donors ≤ 51
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 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfinyl-2,2-dimethylhexanoic acid?
The IUPAC name of 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfinyl-2,2-dimethylhexanoic acid (CID 18752759) is 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfinyl-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfinyl-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfinyl-2,2-dimethylhexanoic acid is COC(=O)C(C)(C)CCCCS(=O)CCCCC(C)(C)C(=O)O.
What is the InChIKey of 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfinyl-2,2-dimethylhexanoic acid?
The InChIKey is PLOFZZFQIAAHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O5S/c1-16(2,14(18)19)10-6-8-12-23(21)13-9-7-11-17(3,4)15(20)22-5/h6-13H2,1-5H3,(H,18,19).
What are the key properties of 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfinyl-2,2-dimethylhexanoic acid?
6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfinyl-2,2-dimethylhexanoic acid has a molecular weight of 348.51 g/mol, XLogP of 3.39, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methoxy-5,5-dimethyl-6-oxohexyl)sulfinyl-2,2-dimethylhexanoic acid is sourced from PubChem (CID 18752759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).