[2-(acetyloxymethyl)-2-(prop-2-enoxymethyl)butyl] acetate

C13H22O5 — CID 23064734

IUPAC[2-(acetyloxymethyl)-2-(prop-2-enoxymethyl)butyl] acetate
SMILESC=CCOCC(CC)(COC(C)=O)COC(C)=O
InChIInChI=1S/C13H22O5/c1-5-7-16-8-13(6-2,9-17-11(3)14)10-18-12(4)15/h5H,1,6-10H2,2-4H3
InChIKeyRGFXTQUAWAGNQO-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.71
Rot. Bonds9

About [2-(acetyloxymethyl)-2-(prop-2-enoxymethyl)butyl] acetate

[2-(acetyloxymethyl)-2-(prop-2-enoxymethyl)butyl] acetate (PubChem CID 23064734) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-2-(prop-2-enoxymethyl)butyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-2-(prop-2-enoxymethyl)butyl] acetate
PubChem CID23064734
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name[2-(acetyloxymethyl)-2-(prop-2-enoxymethyl)butyl] acetate
SMILESC=CCOCC(CC)(COC(C)=O)COC(C)=O
InChIInChI=1S/C13H22O5/c1-5-7-16-8-13(6-2,9-17-11(3)14)10-18-12(4)15/h5H,1,6-10H2,2-4H3
InChIKeyRGFXTQUAWAGNQO-UHFFFAOYSA-N
XLogP1.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-2-(prop-2-enoxymethyl)butyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-2-(prop-2-enoxymethyl)butyl] acetate (CID 23064734) is [2-(acetyloxymethyl)-2-(prop-2-enoxymethyl)butyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-2-(prop-2-enoxymethyl)butyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-2-(prop-2-enoxymethyl)butyl] acetate is C=CCOCC(CC)(COC(C)=O)COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-2-(prop-2-enoxymethyl)butyl] acetate?
The InChIKey is RGFXTQUAWAGNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-5-7-16-8-13(6-2,9-17-11(3)14)10-18-12(4)15/h5H,1,6-10H2,2-4H3.
What are the key properties of [2-(acetyloxymethyl)-2-(prop-2-enoxymethyl)butyl] acetate?
[2-(acetyloxymethyl)-2-(prop-2-enoxymethyl)butyl] acetate has a molecular weight of 258.31 g/mol, XLogP of 1.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-2-(prop-2-enoxymethyl)butyl] acetate is sourced from PubChem (CID 23064734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).