2-but-2-enoxycarbonylbutanoic acid

C9H14O4 — CID 71372006

IUPAC2-but-2-enoxycarbonylbutanoic acid
SMILESCC=CCOC(=O)C(CC)C(=O)O
InChIInChI=1S/C9H14O4/c1-3-5-6-13-9(12)7(4-2)8(10)11/h3,5,7H,4,6H2,1-2H3,(H,10,11)
InChIKeyBIPGLHZFYDPCRO-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.22
Rot. Bonds5

About 2-but-2-enoxycarbonylbutanoic acid

2-but-2-enoxycarbonylbutanoic acid (PubChem CID 71372006) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-but-2-enoxycarbonylbutanoic acid.

Molecular Properties

Compound Name2-but-2-enoxycarbonylbutanoic acid
PubChem CID71372006
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-but-2-enoxycarbonylbutanoic acid
SMILESCC=CCOC(=O)C(CC)C(=O)O
InChIInChI=1S/C9H14O4/c1-3-5-6-13-9(12)7(4-2)8(10)11/h3,5,7H,4,6H2,1-2H3,(H,10,11)
InChIKeyBIPGLHZFYDPCRO-UHFFFAOYSA-N
XLogP1.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-2-enoxycarbonylbutanoic acid?
The IUPAC name of 2-but-2-enoxycarbonylbutanoic acid (CID 71372006) is 2-but-2-enoxycarbonylbutanoic acid.
What is the SMILES notation for 2-but-2-enoxycarbonylbutanoic acid?
The canonical SMILES for 2-but-2-enoxycarbonylbutanoic acid is CC=CCOC(=O)C(CC)C(=O)O.
What is the InChIKey of 2-but-2-enoxycarbonylbutanoic acid?
The InChIKey is BIPGLHZFYDPCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-5-6-13-9(12)7(4-2)8(10)11/h3,5,7H,4,6H2,1-2H3,(H,10,11).
What are the key properties of 2-but-2-enoxycarbonylbutanoic acid?
2-but-2-enoxycarbonylbutanoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enoxycarbonylbutanoic acid is sourced from PubChem (CID 71372006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).