5-(2-oxo-2-propan-2-yloxyethyl)sulfonylpentanoic acid

C10H18O6S — CID 117098069

IUPAC5-(2-oxo-2-propan-2-yloxyethyl)sulfonylpentanoic acid
SMILESCC(C)OC(=O)CS(=O)(=O)CCCCC(=O)O
InChIInChI=1S/C10H18O6S/c1-8(2)16-10(13)7-17(14,15)6-4-3-5-9(11)12/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyVSCNJWZKFFIVHB-UHFFFAOYSA-N
MW266.31 g/mol
LogP0.61
Rot. Bonds8

About 5-(2-oxo-2-propan-2-yloxyethyl)sulfonylpentanoic acid

5-(2-oxo-2-propan-2-yloxyethyl)sulfonylpentanoic acid (PubChem CID 117098069) has the molecular formula C10H18O6S and a molecular weight of 266.31 g/mol. Its IUPAC name is 5-(2-oxo-2-propan-2-yloxyethyl)sulfonylpentanoic acid.

Molecular Properties

Compound Name5-(2-oxo-2-propan-2-yloxyethyl)sulfonylpentanoic acid
PubChem CID117098069
Molecular FormulaC10H18O6S
Molecular Weight266.31 g/mol
Exact Mass266.08
IUPAC Name5-(2-oxo-2-propan-2-yloxyethyl)sulfonylpentanoic acid
SMILESCC(C)OC(=O)CS(=O)(=O)CCCCC(=O)O
InChIInChI=1S/C10H18O6S/c1-8(2)16-10(13)7-17(14,15)6-4-3-5-9(11)12/h8H,3-7H2,1-2H3,(H,11,12)
InChIKeyVSCNJWZKFFIVHB-UHFFFAOYSA-N
XLogP0.61
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
5-(2-methylprop-2-enylsulfonyl)pentanoic acid
CID 82182707
hexadecanoic acid;propan-2-yl octadecanoate
CID 88712147
5-(2-carboxyethylsulfonyl)pentanoic acid
CID 117098076
ethane-1,1-diol;hexanedioic acid
CID 160553867
5-nonylsulfonylpentanoic acid
CID 82182716
6-octylsulfonylhexanoic acid
CID 101384245
10-oxo-6-propan-2-yl-10-propan-2-yloxydecanoic acid
CID 57078469
5-(fluoromethylsulfonyl)pentanoic acid
CID 84720987
5-(1-carboxyethylsulfonyl)pentanoic acid
CID 82182686
5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylpentanoic acid
CID 117098067
5-(2-fluoroethylsulfonyl)pentanoic acid
CID 117098088

Frequently Asked Questions

What is the IUPAC name of 5-(2-oxo-2-propan-2-yloxyethyl)sulfonylpentanoic acid?
The IUPAC name of 5-(2-oxo-2-propan-2-yloxyethyl)sulfonylpentanoic acid (CID 117098069) is 5-(2-oxo-2-propan-2-yloxyethyl)sulfonylpentanoic acid.
What is the SMILES notation for 5-(2-oxo-2-propan-2-yloxyethyl)sulfonylpentanoic acid?
The canonical SMILES for 5-(2-oxo-2-propan-2-yloxyethyl)sulfonylpentanoic acid is CC(C)OC(=O)CS(=O)(=O)CCCCC(=O)O.
What is the InChIKey of 5-(2-oxo-2-propan-2-yloxyethyl)sulfonylpentanoic acid?
The InChIKey is VSCNJWZKFFIVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6S/c1-8(2)16-10(13)7-17(14,15)6-4-3-5-9(11)12/h8H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 5-(2-oxo-2-propan-2-yloxyethyl)sulfonylpentanoic acid?
5-(2-oxo-2-propan-2-yloxyethyl)sulfonylpentanoic acid has a molecular weight of 266.31 g/mol, XLogP of 0.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxo-2-propan-2-yloxyethyl)sulfonylpentanoic acid is sourced from PubChem (CID 117098069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).