2-ethoxycarbonylbutanoate

C7H11O4- — CID 18959034

IUPAC2-ethoxycarbonylbutanoate
SMILESCCOC(=O)C(CC)C(=O)[O-]
InChIInChI=1S/C7H12O4/c1-3-5(6(8)9)7(10)11-4-2/h5H,3-4H2,1-2H3,(H,8,9)/p-1
InChIKeyVNDPUMWYEFWECV-UHFFFAOYSA-M
MW159.16 g/mol
LogP-0.67
Rot. Bonds4

About 2-ethoxycarbonylbutanoate

2-ethoxycarbonylbutanoate (PubChem CID 18959034) has the molecular formula C7H11O4- and a molecular weight of 159.16 g/mol. Its IUPAC name is 2-ethoxycarbonylbutanoate.

Molecular Properties

Compound Name2-ethoxycarbonylbutanoate
PubChem CID18959034
Molecular FormulaC7H11O4-
Molecular Weight159.16 g/mol
Exact Mass159.07
IUPAC Name2-ethoxycarbonylbutanoate
SMILESCCOC(=O)C(CC)C(=O)[O-]
InChIInChI=1S/C7H12O4/c1-3-5(6(8)9)7(10)11-4-2/h5H,3-4H2,1-2H3,(H,8,9)/p-1
InChIKeyVNDPUMWYEFWECV-UHFFFAOYSA-M
XLogP-0.67
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.16
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethoxycarbonylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonylbutanoate?
The IUPAC name of 2-ethoxycarbonylbutanoate (CID 18959034) is 2-ethoxycarbonylbutanoate.
What is the SMILES notation for 2-ethoxycarbonylbutanoate?
The canonical SMILES for 2-ethoxycarbonylbutanoate is CCOC(=O)C(CC)C(=O)[O-].
What is the InChIKey of 2-ethoxycarbonylbutanoate?
The InChIKey is VNDPUMWYEFWECV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O4/c1-3-5(6(8)9)7(10)11-4-2/h5H,3-4H2,1-2H3,(H,8,9)/p-1.
What are the key properties of 2-ethoxycarbonylbutanoate?
2-ethoxycarbonylbutanoate has a molecular weight of 159.16 g/mol, XLogP of -0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonylbutanoate is sourced from PubChem (CID 18959034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).