3-(2,4-dimethylpentan-2-yloxy)-3-oxopropanoic acid

C10H18O4 — CID 162355559

IUPAC3-(2,4-dimethylpentan-2-yloxy)-3-oxopropanoic acid
SMILESCC(C)CC(C)(C)OC(=O)CC(=O)O
InChIInChI=1S/C10H18O4/c1-7(2)6-10(3,4)14-9(13)5-8(11)12/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyHGKGEUPNYUQYAF-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.83
Rot. Bonds5

About 3-(2,4-dimethylpentan-2-yloxy)-3-oxopropanoic acid

3-(2,4-dimethylpentan-2-yloxy)-3-oxopropanoic acid (PubChem CID 162355559) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-(2,4-dimethylpentan-2-yloxy)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,4-dimethylpentan-2-yloxy)-3-oxopropanoic acid
PubChem CID162355559
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name3-(2,4-dimethylpentan-2-yloxy)-3-oxopropanoic acid
SMILESCC(C)CC(C)(C)OC(=O)CC(=O)O
InChIInChI=1S/C10H18O4/c1-7(2)6-10(3,4)14-9(13)5-8(11)12/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyHGKGEUPNYUQYAF-UHFFFAOYSA-N
XLogP1.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylpentan-2-yloxy)-3-oxopropanoic acid?
The IUPAC name of 3-(2,4-dimethylpentan-2-yloxy)-3-oxopropanoic acid (CID 162355559) is 3-(2,4-dimethylpentan-2-yloxy)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,4-dimethylpentan-2-yloxy)-3-oxopropanoic acid?
The canonical SMILES for 3-(2,4-dimethylpentan-2-yloxy)-3-oxopropanoic acid is CC(C)CC(C)(C)OC(=O)CC(=O)O.
What is the InChIKey of 3-(2,4-dimethylpentan-2-yloxy)-3-oxopropanoic acid?
The InChIKey is HGKGEUPNYUQYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-7(2)6-10(3,4)14-9(13)5-8(11)12/h7H,5-6H2,1-4H3,(H,11,12).
What are the key properties of 3-(2,4-dimethylpentan-2-yloxy)-3-oxopropanoic acid?
3-(2,4-dimethylpentan-2-yloxy)-3-oxopropanoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylpentan-2-yloxy)-3-oxopropanoic acid is sourced from PubChem (CID 162355559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).