[2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate

C9H14O5 — CID 59238442

IUPAC[2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate
SMILESC=CC(O)(COC(C)=O)COC(C)=O
InChIInChI=1S/C9H14O5/c1-4-9(12,5-13-7(2)10)6-14-8(3)11/h4,12H,1,5-6H2,2-3H3
InChIKeyQFFCLEUPWVPVFC-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.03
Rot. Bonds5

About [2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate

[2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate (PubChem CID 59238442) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate
PubChem CID59238442
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name[2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate
SMILESC=CC(O)(COC(C)=O)COC(C)=O
InChIInChI=1S/C9H14O5/c1-4-9(12,5-13-7(2)10)6-14-8(3)11/h4,12H,1,5-6H2,2-3H3
InChIKeyQFFCLEUPWVPVFC-UHFFFAOYSA-N
XLogP0.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate (CID 59238442) is [2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate is C=CC(O)(COC(C)=O)COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate?
The InChIKey is QFFCLEUPWVPVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-9(12,5-13-7(2)10)6-14-8(3)11/h4,12H,1,5-6H2,2-3H3.
What are the key properties of [2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate?
[2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate has a molecular weight of 202.21 g/mol, XLogP of 0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate is sourced from PubChem (CID 59238442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).