4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid

C10H18O4 — CID 90399404

IUPAC4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
SMILESCCC(C)(CC)OC(=O)CCC(=O)O
InChIInChI=1S/C10H18O4/c1-4-10(3,5-2)14-9(13)7-6-8(11)12/h4-7H2,1-3H3,(H,11,12)
InChIKeyBJUODGUHJUWDOA-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.97
Rot. Bonds6

About 4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid

4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid (PubChem CID 90399404) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
PubChem CID90399404
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
SMILESCCC(C)(CC)OC(=O)CCC(=O)O
InChIInChI=1S/C10H18O4/c1-4-10(3,5-2)14-9(13)7-6-8(11)12/h4-7H2,1-3H3,(H,11,12)
InChIKeyBJUODGUHJUWDOA-UHFFFAOYSA-N
XLogP1.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis(3-methylpentan-3-yl) butanedioate
CID 141267008
bis(3-methylpentan-3-yl) hexanedioate
CID 141267007
4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid
CID 172815297
3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid
CID 54570374
bis(3-methylhexan-3-yl) butanedioate
CID 22726145
3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate
CID 88896052
4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid
CID 174828482
4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid
CID 20776605
4-[5-(2-methylbutan-2-yloxy)-5-oxopentoxy]-4-oxobutanoic acid
CID 59270037
3-methylpentan-3-yl 2-methylpropanoate
CID 59491986
4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid
CID 87141703
4-(2-cyanoheptan-2-yloxy)-4-oxobutanoic acid
CID 88616800

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid?
The IUPAC name of 4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid (CID 90399404) is 4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid is CCC(C)(CC)OC(=O)CCC(=O)O.
What is the InChIKey of 4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid?
The InChIKey is BJUODGUHJUWDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-10(3,5-2)14-9(13)7-6-8(11)12/h4-7H2,1-3H3,(H,11,12).
What are the key properties of 4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid?
4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid is sourced from PubChem (CID 90399404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).