2-(acetyloxymethyl)but-2-enoic acid

C7H10O4 — CID 54486930

IUPAC2-(acetyloxymethyl)but-2-enoic acid
SMILESCC=C(COC(C)=O)C(=O)O
InChIInChI=1S/C7H10O4/c1-3-6(7(9)10)4-11-5(2)8/h3H,4H2,1-2H3,(H,9,10)
InChIKeyXSYZFBODOKESPU-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.58
Rot. Bonds3

About 2-(acetyloxymethyl)but-2-enoic acid

2-(acetyloxymethyl)but-2-enoic acid (PubChem CID 54486930) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 2-(acetyloxymethyl)but-2-enoic acid.

Molecular Properties

Compound Name2-(acetyloxymethyl)but-2-enoic acid
PubChem CID54486930
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name2-(acetyloxymethyl)but-2-enoic acid
SMILESCC=C(COC(C)=O)C(=O)O
InChIInChI=1S/C7H10O4/c1-3-6(7(9)10)4-11-5(2)8/h3H,4H2,1-2H3,(H,9,10)
InChIKeyXSYZFBODOKESPU-UHFFFAOYSA-N
XLogP0.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(acetyloxymethyl)but-2-enoic acid?
The IUPAC name of 2-(acetyloxymethyl)but-2-enoic acid (CID 54486930) is 2-(acetyloxymethyl)but-2-enoic acid.
What is the SMILES notation for 2-(acetyloxymethyl)but-2-enoic acid?
The canonical SMILES for 2-(acetyloxymethyl)but-2-enoic acid is CC=C(COC(C)=O)C(=O)O.
What is the InChIKey of 2-(acetyloxymethyl)but-2-enoic acid?
The InChIKey is XSYZFBODOKESPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-3-6(7(9)10)4-11-5(2)8/h3H,4H2,1-2H3,(H,9,10).
What are the key properties of 2-(acetyloxymethyl)but-2-enoic acid?
2-(acetyloxymethyl)but-2-enoic acid has a molecular weight of 158.15 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(acetyloxymethyl)but-2-enoic acid is sourced from PubChem (CID 54486930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).