4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid

C12H20O6 — CID 20776605

IUPAC4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid
SMILESCCC(C)(C)OC(=O)CCOC(=O)CCC(=O)O
InChIInChI=1S/C12H20O6/c1-4-12(2,3)18-11(16)7-8-17-10(15)6-5-9(13)14/h4-8H2,1-3H3,(H,13,14)
InChIKeyPPNHNCQGJVUQQT-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.52
Rot. Bonds8

About 4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid

4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid (PubChem CID 20776605) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid
PubChem CID20776605
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid
SMILESCCC(C)(C)OC(=O)CCOC(=O)CCC(=O)O
InChIInChI=1S/C12H20O6/c1-4-12(2,3)18-11(16)7-8-17-10(15)6-5-9(13)14/h4-8H2,1-3H3,(H,13,14)
InChIKeyPPNHNCQGJVUQQT-UHFFFAOYSA-N
XLogP1.52
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid (CID 20776605) is 4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid is CCC(C)(C)OC(=O)CCOC(=O)CCC(=O)O.
What is the InChIKey of 4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid?
The InChIKey is PPNHNCQGJVUQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-4-12(2,3)18-11(16)7-8-17-10(15)6-5-9(13)14/h4-8H2,1-3H3,(H,13,14).
What are the key properties of 4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid?
4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid is sourced from PubChem (CID 20776605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).