2-ethoxycarbonyl-2-methylbutanoic acid

C8H14O4 — CID 13460051

IUPAC2-ethoxycarbonyl-2-methylbutanoic acid
SMILESCCOC(=O)C(C)(CC)C(=O)O
InChIInChI=1S/C8H14O4/c1-4-8(3,6(9)10)7(11)12-5-2/h4-5H2,1-3H3,(H,9,10)
InChIKeyYWSZGMNCVYAZHJ-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.05
Rot. Bonds4

About 2-ethoxycarbonyl-2-methylbutanoic acid

2-ethoxycarbonyl-2-methylbutanoic acid (PubChem CID 13460051) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-methylbutanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-methylbutanoic acid
PubChem CID13460051
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name2-ethoxycarbonyl-2-methylbutanoic acid
SMILESCCOC(=O)C(C)(CC)C(=O)O
InChIInChI=1S/C8H14O4/c1-4-8(3,6(9)10)7(11)12-5-2/h4-5H2,1-3H3,(H,9,10)
InChIKeyYWSZGMNCVYAZHJ-UHFFFAOYSA-N
XLogP1.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.05
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 2-ethoxycarbonyl-2-methylbutanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-methylbutanoic acid (CID 13460051) is 2-ethoxycarbonyl-2-methylbutanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-methylbutanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-methylbutanoic acid is CCOC(=O)C(C)(CC)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-methylbutanoic acid?
The InChIKey is YWSZGMNCVYAZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-4-8(3,6(9)10)7(11)12-5-2/h4-5H2,1-3H3,(H,9,10).
What are the key properties of 2-ethoxycarbonyl-2-methylbutanoic acid?
2-ethoxycarbonyl-2-methylbutanoic acid has a molecular weight of 174.20 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-methylbutanoic acid is sourced from PubChem (CID 13460051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).