2-ethoxycarbonyl-2-(oxolan-3-ylmethyl)butanoic acid

C12H20O5 — CID 103974539

IUPAC2-ethoxycarbonyl-2-(oxolan-3-ylmethyl)butanoic acid
SMILESCCOC(=O)C(CC)(CC1CCOC1)C(=O)O
InChIInChI=1S/C12H20O5/c1-3-12(10(13)14,11(15)17-4-2)7-9-5-6-16-8-9/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyVNLQGZHUMGICTK-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.46
Rot. Bonds6

About 2-ethoxycarbonyl-2-(oxolan-3-ylmethyl)butanoic acid

2-ethoxycarbonyl-2-(oxolan-3-ylmethyl)butanoic acid (PubChem CID 103974539) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-(oxolan-3-ylmethyl)butanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-(oxolan-3-ylmethyl)butanoic acid
PubChem CID103974539
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name2-ethoxycarbonyl-2-(oxolan-3-ylmethyl)butanoic acid
SMILESCCOC(=O)C(CC)(CC1CCOC1)C(=O)O
InChIInChI=1S/C12H20O5/c1-3-12(10(13)14,11(15)17-4-2)7-9-5-6-16-8-9/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyVNLQGZHUMGICTK-UHFFFAOYSA-N
XLogP1.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(oxolan-3-ylmethyl)butanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-(oxolan-3-ylmethyl)butanoic acid (CID 103974539) is 2-ethoxycarbonyl-2-(oxolan-3-ylmethyl)butanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-(oxolan-3-ylmethyl)butanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-(oxolan-3-ylmethyl)butanoic acid is CCOC(=O)C(CC)(CC1CCOC1)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-(oxolan-3-ylmethyl)butanoic acid?
The InChIKey is VNLQGZHUMGICTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-3-12(10(13)14,11(15)17-4-2)7-9-5-6-16-8-9/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-ethoxycarbonyl-2-(oxolan-3-ylmethyl)butanoic acid?
2-ethoxycarbonyl-2-(oxolan-3-ylmethyl)butanoic acid has a molecular weight of 244.29 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-(oxolan-3-ylmethyl)butanoic acid is sourced from PubChem (CID 103974539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).