3-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)butanoic acid

C15H26O4S — CID 105355915

IUPAC3-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C15H26O4S/c1-11(2)13(14(16)17)20(18)12-6-9-19-15(10-12)7-4-3-5-8-15/h11-13H,3-10H2,1-2H3,(H,16,17)
InChIKeyCFWXJLXTYALGFU-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.73
Rot. Bonds4

About 3-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)butanoic acid

3-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)butanoic acid (PubChem CID 105355915) has the molecular formula C15H26O4S and a molecular weight of 302.44 g/mol. Its IUPAC name is 3-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)butanoic acid
PubChem CID105355915
Molecular FormulaC15H26O4S
Molecular Weight302.44 g/mol
Exact Mass302.16
IUPAC Name3-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C15H26O4S/c1-11(2)13(14(16)17)20(18)12-6-9-19-15(10-12)7-4-3-5-8-15/h11-13H,3-10H2,1-2H3,(H,16,17)
InChIKeyCFWXJLXTYALGFU-UHFFFAOYSA-N
XLogP2.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)butanoic acid?
The IUPAC name of 3-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)butanoic acid (CID 105355915) is 3-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)butanoic acid is CC(C)C(C(=O)O)S(=O)C1CCOC2(CCCCC2)C1.
What is the InChIKey of 3-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)butanoic acid?
The InChIKey is CFWXJLXTYALGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4S/c1-11(2)13(14(16)17)20(18)12-6-9-19-15(10-12)7-4-3-5-8-15/h11-13H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)butanoic acid?
3-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)butanoic acid has a molecular weight of 302.44 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfinyl)butanoic acid is sourced from PubChem (CID 105355915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).