2-ethoxybut-3-enoic acid

C6H10O3 — CID 14067220

IUPAC2-ethoxybut-3-enoic acid
SMILESC=CC(OCC)C(=O)O
InChIInChI=1S/C6H10O3/c1-3-5(6(7)8)9-4-2/h3,5H,1,4H2,2H3,(H,7,8)
InChIKeyKKYNVOCBUJLFPB-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.66
Rot. Bonds4

About 2-ethoxybut-3-enoic acid

2-ethoxybut-3-enoic acid (PubChem CID 14067220) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 2-ethoxybut-3-enoic acid.

Molecular Properties

Compound Name2-ethoxybut-3-enoic acid
PubChem CID14067220
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name2-ethoxybut-3-enoic acid
SMILESC=CC(OCC)C(=O)O
InChIInChI=1S/C6H10O3/c1-3-5(6(7)8)9-4-2/h3,5H,1,4H2,2H3,(H,7,8)
InChIKeyKKYNVOCBUJLFPB-UHFFFAOYSA-N
XLogP0.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxybut-3-enoic acid?
The IUPAC name of 2-ethoxybut-3-enoic acid (CID 14067220) is 2-ethoxybut-3-enoic acid.
What is the SMILES notation for 2-ethoxybut-3-enoic acid?
The canonical SMILES for 2-ethoxybut-3-enoic acid is C=CC(OCC)C(=O)O.
What is the InChIKey of 2-ethoxybut-3-enoic acid?
The InChIKey is KKYNVOCBUJLFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-3-5(6(7)8)9-4-2/h3,5H,1,4H2,2H3,(H,7,8).
What are the key properties of 2-ethoxybut-3-enoic acid?
2-ethoxybut-3-enoic acid has a molecular weight of 130.14 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxybut-3-enoic acid is sourced from PubChem (CID 14067220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).