4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylbutanoic acid

C11H20O6S — CID 174833843

IUPAC4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylbutanoic acid
SMILESCC(C)(C)OC(=O)CCS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C11H20O6S/c1-11(2,3)17-10(14)6-8-18(15,16)7-4-5-9(12)13/h4-8H2,1-3H3,(H,12,13)
InChIKeyQNCUJMQSTJXMMC-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.00
Rot. Bonds7

About 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylbutanoic acid

4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylbutanoic acid (PubChem CID 174833843) has the molecular formula C11H20O6S and a molecular weight of 280.34 g/mol. Its IUPAC name is 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylbutanoic acid
PubChem CID174833843
Molecular FormulaC11H20O6S
Molecular Weight280.34 g/mol
Exact Mass280.10
IUPAC Name4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylbutanoic acid
SMILESCC(C)(C)OC(=O)CCS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C11H20O6S/c1-11(2,3)17-10(14)6-8-18(15,16)7-4-5-9(12)13/h4-8H2,1-3H3,(H,12,13)
InChIKeyQNCUJMQSTJXMMC-UHFFFAOYSA-N
XLogP1.00
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-Carboxy-2-methylpropyl)sulfonyl-2,2-dimethylpropanoic acid
CID 21624363
2-[1,1-Difluoro-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfonylacetic acid
CID 163750336
2-Fluoro-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]sulfonylacetic acid
CID 164103502
3-(Ethanesulfonyl)-3-methylbutyric acid
CID 18409059
Tert-butyl 2-methyl-2-methylsulfonylbutanoate
CID 20813355
Tert-butyl 2-methyl-3-methylsulfonylpropanoate
CID 22415061
2(S)-methyl-3-(methylsulfonyl)propionicacid t-butyl ester
CID 22860484
4-Tert-butylsulfonylbutanoic acid
CID 43444462
3-Methyl-2-propylsulfonylbutanoic acid
CID 43444488
Tert-butyl 3-methylsulfonylpropanoate
CID 53782093
(1-Tert-butylsulfonyl-2-methylpropan-2-yl) acetate
CID 54030221
4-Tert-butylsulfonyl-3-sulfanylbutanoic acid
CID 56990968

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylbutanoic acid?
The IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylbutanoic acid (CID 174833843) is 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylbutanoic acid.
What is the SMILES notation for 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylbutanoic acid?
The canonical SMILES for 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylbutanoic acid is CC(C)(C)OC(=O)CCS(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylbutanoic acid?
The InChIKey is QNCUJMQSTJXMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6S/c1-11(2,3)17-10(14)6-8-18(15,16)7-4-5-9(12)13/h4-8H2,1-3H3,(H,12,13).
What are the key properties of 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylbutanoic acid?
4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylbutanoic acid has a molecular weight of 280.34 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylbutanoic acid is sourced from PubChem (CID 174833843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).