butanoic acid;2-methylpentan-2-ol;1-methylsulfonylpropane

C14H32O5S — CID 165014177

IUPACbutanoic acid;2-methylpentan-2-ol;1-methylsulfonylpropane
SMILESCCCC(=O)O.CCCC(C)(C)O.CCCS(C)(=O)=O
InChIInChI=1S/C6H14O.C4H10O2S.C4H8O2/c1-4-5-6(2,3)7;1-3-4-7(2,5)6;1-2-3-4(5)6/h7H,4-5H2,1-3H3;3-4H2,1-2H3;2-3H2,1H3,(H,5,6)
InChIKeyKDUCVIAPXHRCEC-UHFFFAOYSA-N
MW312.47 g/mol
LogP2.87
Rot. Bonds6

About butanoic acid;2-methylpentan-2-ol;1-methylsulfonylpropane

butanoic acid;2-methylpentan-2-ol;1-methylsulfonylpropane (PubChem CID 165014177) has the molecular formula C14H32O5S and a molecular weight of 312.47 g/mol. Its IUPAC name is butanoic acid;2-methylpentan-2-ol;1-methylsulfonylpropane.

Molecular Properties

Compound Namebutanoic acid;2-methylpentan-2-ol;1-methylsulfonylpropane
PubChem CID165014177
Molecular FormulaC14H32O5S
Molecular Weight312.47 g/mol
Exact Mass312.20
IUPAC Namebutanoic acid;2-methylpentan-2-ol;1-methylsulfonylpropane
SMILESCCCC(=O)O.CCCC(C)(C)O.CCCS(C)(=O)=O
InChIInChI=1S/C6H14O.C4H10O2S.C4H8O2/c1-4-5-6(2,3)7;1-3-4-7(2,5)6;1-2-3-4(5)6/h7H,4-5H2,1-3H3;3-4H2,1-2H3;2-3H2,1H3,(H,5,6)
InChIKeyKDUCVIAPXHRCEC-UHFFFAOYSA-N
XLogP2.87
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Tert-butylsulfonylbutanoic acid
CID 43444462
3-Methyl-2-propylsulfonylbutanoic acid
CID 43444488
3-(2-Methylhexylsulfonyl)-4-methylsulfonylbutanoic acid
CID 58214362
3-Methyl-2-propan-2-ylsulfonylbutanoic acid
CID 58287627
4-Pentylsulfonylbutanoic acid
CID 59066084
2,2-Dimethyl-5-methylsulfonylpentanoic acid
CID 63191211
4-(3-Methylbutylsulfonyl)butanoic acid
CID 82182588
2-Ethylsulfonyl-2-methylpentanoic acid
CID 151401656
3-Methylbutanoate;4-methyl-1-methylsulfonylpentane;4-methyl-1-methylsulfonylpentan-2-ol
CID 162192027
Butanoic acid;2-methylpentan-2-ol;2-methylpropan-2-ol;1-methylsulfonylpropane
CID 167604207
4-[3-[(2-Methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylbutanoic acid
CID 174833843
2-Butan-2-ylsulfonyl-3-methylbutanoic acid
CID 43444428

Frequently Asked Questions

What is the IUPAC name of butanoic acid;2-methylpentan-2-ol;1-methylsulfonylpropane?
The IUPAC name of butanoic acid;2-methylpentan-2-ol;1-methylsulfonylpropane (CID 165014177) is butanoic acid;2-methylpentan-2-ol;1-methylsulfonylpropane.
What is the SMILES notation for butanoic acid;2-methylpentan-2-ol;1-methylsulfonylpropane?
The canonical SMILES for butanoic acid;2-methylpentan-2-ol;1-methylsulfonylpropane is CCCC(=O)O.CCCC(C)(C)O.CCCS(C)(=O)=O.
What is the InChIKey of butanoic acid;2-methylpentan-2-ol;1-methylsulfonylpropane?
The InChIKey is KDUCVIAPXHRCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O.C4H10O2S.C4H8O2/c1-4-5-6(2,3)7;1-3-4-7(2,5)6;1-2-3-4(5)6/h7H,4-5H2,1-3H3;3-4H2,1-2H3;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;2-methylpentan-2-ol;1-methylsulfonylpropane?
butanoic acid;2-methylpentan-2-ol;1-methylsulfonylpropane has a molecular weight of 312.47 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;2-methylpentan-2-ol;1-methylsulfonylpropane is sourced from PubChem (CID 165014177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).