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

C18H42O6S — CID 167604207

IUPACbutanoic acid;2-methylpentan-2-ol;2-methylpropan-2-ol;1-methylsulfonylpropane
SMILESCC(C)(C)O.CCCC(=O)O.CCCC(C)(C)O.CCCS(C)(=O)=O
InChIInChI=1S/C6H14O.C4H10O2S.C4H8O2.C4H10O/c1-4-5-6(2,3)7;1-3-4-7(2,5)6;1-2-3-4(5)6;1-4(2,3)5/h7H,4-5H2,1-3H3;3-4H2,1-2H3;2-3H2,1H3,(H,5,6);5H,1-3H3
InChIKeyKDVAWRCKOCHYNT-UHFFFAOYSA-N
MW386.60 g/mol
LogP3.65
Rot. Bonds6

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

butanoic acid;2-methylpentan-2-ol;2-methylpropan-2-ol;1-methylsulfonylpropane (PubChem CID 167604207) has the molecular formula C18H42O6S and a molecular weight of 386.60 g/mol. Its IUPAC name is butanoic acid;2-methylpentan-2-ol;2-methylpropan-2-ol;1-methylsulfonylpropane.

Molecular Properties

Compound Namebutanoic acid;2-methylpentan-2-ol;2-methylpropan-2-ol;1-methylsulfonylpropane
PubChem CID167604207
Molecular FormulaC18H42O6S
Molecular Weight386.60 g/mol
Exact Mass386.27
IUPAC Namebutanoic acid;2-methylpentan-2-ol;2-methylpropan-2-ol;1-methylsulfonylpropane
SMILESCC(C)(C)O.CCCC(=O)O.CCCC(C)(C)O.CCCS(C)(=O)=O
InChIInChI=1S/C6H14O.C4H10O2S.C4H8O2.C4H10O/c1-4-5-6(2,3)7;1-3-4-7(2,5)6;1-2-3-4(5)6;1-4(2,3)5/h7H,4-5H2,1-3H3;3-4H2,1-2H3;2-3H2,1H3,(H,5,6);5H,1-3H3
InChIKeyKDVAWRCKOCHYNT-UHFFFAOYSA-N
XLogP3.65
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.60
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butanoic acid;2-methylpentan-2-ol;2-methylpropan-2-ol;1-methylsulfonylpropane?
The IUPAC name of butanoic acid;2-methylpentan-2-ol;2-methylpropan-2-ol;1-methylsulfonylpropane (CID 167604207) is butanoic acid;2-methylpentan-2-ol;2-methylpropan-2-ol;1-methylsulfonylpropane.
What is the SMILES notation for butanoic acid;2-methylpentan-2-ol;2-methylpropan-2-ol;1-methylsulfonylpropane?
The canonical SMILES for butanoic acid;2-methylpentan-2-ol;2-methylpropan-2-ol;1-methylsulfonylpropane is CC(C)(C)O.CCCC(=O)O.CCCC(C)(C)O.CCCS(C)(=O)=O.
What is the InChIKey of butanoic acid;2-methylpentan-2-ol;2-methylpropan-2-ol;1-methylsulfonylpropane?
The InChIKey is KDVAWRCKOCHYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O.C4H10O2S.C4H8O2.C4H10O/c1-4-5-6(2,3)7;1-3-4-7(2,5)6;1-2-3-4(5)6;1-4(2,3)5/h7H,4-5H2,1-3H3;3-4H2,1-2H3;2-3H2,1H3,(H,5,6);5H,1-3H3.
What are the key properties of butanoic acid;2-methylpentan-2-ol;2-methylpropan-2-ol;1-methylsulfonylpropane?
butanoic acid;2-methylpentan-2-ol;2-methylpropan-2-ol;1-methylsulfonylpropane has a molecular weight of 386.60 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;2-methylpentan-2-ol;2-methylpropan-2-ol;1-methylsulfonylpropane is sourced from PubChem (CID 167604207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).