4-[2-(3-methylbutoxy)-2-oxoethyl]sulfinylbutanoic acid

C11H20O5S — CID 123123218

IUPAC4-[2-(3-methylbutoxy)-2-oxoethyl]sulfinylbutanoic acid
SMILESCC(C)CCOC(=O)CS(=O)CCCC(=O)O
InChIInChI=1S/C11H20O5S/c1-9(2)5-6-16-11(14)8-17(15)7-3-4-10(12)13/h9H,3-8H2,1-2H3,(H,12,13)
InChIKeyYBFZENIPHQNBNP-UHFFFAOYSA-N
MW264.34 g/mol
LogP1.19
Rot. Bonds9

About 4-[2-(3-methylbutoxy)-2-oxoethyl]sulfinylbutanoic acid

4-[2-(3-methylbutoxy)-2-oxoethyl]sulfinylbutanoic acid (PubChem CID 123123218) has the molecular formula C11H20O5S and a molecular weight of 264.34 g/mol. Its IUPAC name is 4-[2-(3-methylbutoxy)-2-oxoethyl]sulfinylbutanoic acid.

Molecular Properties

Compound Name4-[2-(3-methylbutoxy)-2-oxoethyl]sulfinylbutanoic acid
PubChem CID123123218
Molecular FormulaC11H20O5S
Molecular Weight264.34 g/mol
Exact Mass264.10
IUPAC Name4-[2-(3-methylbutoxy)-2-oxoethyl]sulfinylbutanoic acid
SMILESCC(C)CCOC(=O)CS(=O)CCCC(=O)O
InChIInChI=1S/C11H20O5S/c1-9(2)5-6-16-11(14)8-17(15)7-3-4-10(12)13/h9H,3-8H2,1-2H3,(H,12,13)
InChIKeyYBFZENIPHQNBNP-UHFFFAOYSA-N
XLogP1.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

12-(4-methylpentoxy)-12-oxododecanoic acid
CID 174676411
bis(3-methylbutyl) tetradecanedioate
CID 87116358
bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid
CID 174556774
8-(6-methylheptanoyloxy)octanoic acid
CID 56606331
5-(2-methylpropylsulfinyl)pentanoic acid
CID 61304363
decanoic acid;2-(3-methylbutyl)dodecanoic acid;3-methylbutyl octanoate
CID 158483682
4-(4-hydroxypentanoyloxy)butanoic acid
CID 57030364
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
4-(2-methylbutylsulfinyl)butanoic acid
CID 107753321
3-methylbutyl butanoate;2-methylpropanoic acid;propanoic acid
CID 135368703
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylbutoxy)-2-oxoethyl]sulfinylbutanoic acid?
The IUPAC name of 4-[2-(3-methylbutoxy)-2-oxoethyl]sulfinylbutanoic acid (CID 123123218) is 4-[2-(3-methylbutoxy)-2-oxoethyl]sulfinylbutanoic acid.
What is the SMILES notation for 4-[2-(3-methylbutoxy)-2-oxoethyl]sulfinylbutanoic acid?
The canonical SMILES for 4-[2-(3-methylbutoxy)-2-oxoethyl]sulfinylbutanoic acid is CC(C)CCOC(=O)CS(=O)CCCC(=O)O.
What is the InChIKey of 4-[2-(3-methylbutoxy)-2-oxoethyl]sulfinylbutanoic acid?
The InChIKey is YBFZENIPHQNBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5S/c1-9(2)5-6-16-11(14)8-17(15)7-3-4-10(12)13/h9H,3-8H2,1-2H3,(H,12,13).
What are the key properties of 4-[2-(3-methylbutoxy)-2-oxoethyl]sulfinylbutanoic acid?
4-[2-(3-methylbutoxy)-2-oxoethyl]sulfinylbutanoic acid has a molecular weight of 264.34 g/mol, XLogP of 1.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylbutoxy)-2-oxoethyl]sulfinylbutanoic acid is sourced from PubChem (CID 123123218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).