4-ethyl-4-methoxy-1-methylsulfonylhexan-3-one

C10H20O4S — CID 116747674

IUPAC4-ethyl-4-methoxy-1-methylsulfonylhexan-3-one
SMILESCCC(CC)(OC)C(=O)CCS(C)(=O)=O
InChIInChI=1S/C10H20O4S/c1-5-10(6-2,14-3)9(11)7-8-15(4,12)13/h5-8H2,1-4H3
InChIKeyCPAADNWXXNITFP-UHFFFAOYSA-N
MW236.33 g/mol
LogP1.20
Rot. Bonds7

About 4-ethyl-4-methoxy-1-methylsulfonylhexan-3-one

4-ethyl-4-methoxy-1-methylsulfonylhexan-3-one (PubChem CID 116747674) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is 4-ethyl-4-methoxy-1-methylsulfonylhexan-3-one.

Molecular Properties

Compound Name4-ethyl-4-methoxy-1-methylsulfonylhexan-3-one
PubChem CID116747674
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Name4-ethyl-4-methoxy-1-methylsulfonylhexan-3-one
SMILESCCC(CC)(OC)C(=O)CCS(C)(=O)=O
InChIInChI=1S/C10H20O4S/c1-5-10(6-2,14-3)9(11)7-8-15(4,12)13/h5-8H2,1-4H3
InChIKeyCPAADNWXXNITFP-UHFFFAOYSA-N
XLogP1.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-methoxy-1-methylsulfonylhexan-3-one?
The IUPAC name of 4-ethyl-4-methoxy-1-methylsulfonylhexan-3-one (CID 116747674) is 4-ethyl-4-methoxy-1-methylsulfonylhexan-3-one.
What is the SMILES notation for 4-ethyl-4-methoxy-1-methylsulfonylhexan-3-one?
The canonical SMILES for 4-ethyl-4-methoxy-1-methylsulfonylhexan-3-one is CCC(CC)(OC)C(=O)CCS(C)(=O)=O.
What is the InChIKey of 4-ethyl-4-methoxy-1-methylsulfonylhexan-3-one?
The InChIKey is CPAADNWXXNITFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4S/c1-5-10(6-2,14-3)9(11)7-8-15(4,12)13/h5-8H2,1-4H3.
What are the key properties of 4-ethyl-4-methoxy-1-methylsulfonylhexan-3-one?
4-ethyl-4-methoxy-1-methylsulfonylhexan-3-one has a molecular weight of 236.33 g/mol, XLogP of 1.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methoxy-1-methylsulfonylhexan-3-one is sourced from PubChem (CID 116747674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).