[2-(acetyloxymethyl)-2-(ethenoxymethoxymethyl)-3-methoxypropyl] acetate

C13H22O7 — CID 88856583

IUPAC[2-(acetyloxymethyl)-2-(ethenoxymethoxymethyl)-3-methoxypropyl] acetate
SMILESC=COCOCC(COC)(COC(C)=O)COC(C)=O
InChIInChI=1S/C13H22O7/c1-5-17-10-18-7-13(6-16-4,8-19-11(2)14)9-20-12(3)15/h5H,1,6-10H2,2-4H3
InChIKeyUKRXPWJPVUMOBC-UHFFFAOYSA-N
MW290.31 g/mol
LogP0.88
Rot. Bonds11

About [2-(acetyloxymethyl)-2-(ethenoxymethoxymethyl)-3-methoxypropyl] acetate

[2-(acetyloxymethyl)-2-(ethenoxymethoxymethyl)-3-methoxypropyl] acetate (PubChem CID 88856583) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-2-(ethenoxymethoxymethyl)-3-methoxypropyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-2-(ethenoxymethoxymethyl)-3-methoxypropyl] acetate
PubChem CID88856583
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Name[2-(acetyloxymethyl)-2-(ethenoxymethoxymethyl)-3-methoxypropyl] acetate
SMILESC=COCOCC(COC)(COC(C)=O)COC(C)=O
InChIInChI=1S/C13H22O7/c1-5-17-10-18-7-13(6-16-4,8-19-11(2)14)9-20-12(3)15/h5H,1,6-10H2,2-4H3
InChIKeyUKRXPWJPVUMOBC-UHFFFAOYSA-N
XLogP0.88
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-2-(ethenoxymethoxymethyl)-3-methoxypropyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-2-(ethenoxymethoxymethyl)-3-methoxypropyl] acetate (CID 88856583) is [2-(acetyloxymethyl)-2-(ethenoxymethoxymethyl)-3-methoxypropyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-2-(ethenoxymethoxymethyl)-3-methoxypropyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-2-(ethenoxymethoxymethyl)-3-methoxypropyl] acetate is C=COCOCC(COC)(COC(C)=O)COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-2-(ethenoxymethoxymethyl)-3-methoxypropyl] acetate?
The InChIKey is UKRXPWJPVUMOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O7/c1-5-17-10-18-7-13(6-16-4,8-19-11(2)14)9-20-12(3)15/h5H,1,6-10H2,2-4H3.
What are the key properties of [2-(acetyloxymethyl)-2-(ethenoxymethoxymethyl)-3-methoxypropyl] acetate?
[2-(acetyloxymethyl)-2-(ethenoxymethoxymethyl)-3-methoxypropyl] acetate has a molecular weight of 290.31 g/mol, XLogP of 0.88, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-2-(ethenoxymethoxymethyl)-3-methoxypropyl] acetate is sourced from PubChem (CID 88856583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).