[diacetyloxy(triacetyloxymethoxy)methyl] acetate

C14H18O13 — CID 154211152

IUPAC[diacetyloxy(triacetyloxymethoxy)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)(OC(C)=O)OC(OC(C)=O)(OC(C)=O)OC(C)=O
InChIInChI=1S/C14H18O13/c1-7(15)21-13(22-8(2)16,23-9(3)17)27-14(24-10(4)18,25-11(5)19)26-12(6)20/h1-6H3
InChIKeyVHTBICFWEWBUMQ-UHFFFAOYSA-N
MW394.29 g/mol
LogP-0.40
Rot. Bonds8

About [diacetyloxy(triacetyloxymethoxy)methyl] acetate

[diacetyloxy(triacetyloxymethoxy)methyl] acetate (PubChem CID 154211152) has the molecular formula C14H18O13 and a molecular weight of 394.29 g/mol. Its IUPAC name is [diacetyloxy(triacetyloxymethoxy)methyl] acetate.

Molecular Properties

Compound Name[diacetyloxy(triacetyloxymethoxy)methyl] acetate
PubChem CID154211152
Molecular FormulaC14H18O13
Molecular Weight394.29 g/mol
Exact Mass394.07
IUPAC Name[diacetyloxy(triacetyloxymethoxy)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)(OC(C)=O)OC(OC(C)=O)(OC(C)=O)OC(C)=O
InChIInChI=1S/C14H18O13/c1-7(15)21-13(22-8(2)16,23-9(3)17)27-14(24-10(4)18,25-11(5)19)26-12(6)20/h1-6H3
InChIKeyVHTBICFWEWBUMQ-UHFFFAOYSA-N
XLogP-0.40
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.29
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,2-pentaacetyloxyethyl acetate
CID 71773968
2-(2-acetyloxypropan-2-yloxy)propan-2-yl acetate
CID 142775471
tert-butyl acetate
CID 159704758
sodium tert-butyl acetate
CID 22391906
tert-butyl acetate;iron
CID 174907269
2-[4-(2-acetyloxypropan-2-yl)cyclohexyl]propan-2-yl acetate
CID 20767497
CID 87608976
CID 87608976
CID 87138094
CID 87138094
1,1-diaminoethyl acetate
CID 87732493
lithium 2-methanidylpropan-2-yl acetate
CID 18448727
(2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate
CID 87642974
acetyl ethaneperoxoate;ethane
CID 91004145

Frequently Asked Questions

What is the IUPAC name of [diacetyloxy(triacetyloxymethoxy)methyl] acetate?
The IUPAC name of [diacetyloxy(triacetyloxymethoxy)methyl] acetate (CID 154211152) is [diacetyloxy(triacetyloxymethoxy)methyl] acetate.
What is the SMILES notation for [diacetyloxy(triacetyloxymethoxy)methyl] acetate?
The canonical SMILES for [diacetyloxy(triacetyloxymethoxy)methyl] acetate is CC(=O)OC(OC(C)=O)(OC(C)=O)OC(OC(C)=O)(OC(C)=O)OC(C)=O.
What is the InChIKey of [diacetyloxy(triacetyloxymethoxy)methyl] acetate?
The InChIKey is VHTBICFWEWBUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O13/c1-7(15)21-13(22-8(2)16,23-9(3)17)27-14(24-10(4)18,25-11(5)19)26-12(6)20/h1-6H3.
What are the key properties of [diacetyloxy(triacetyloxymethoxy)methyl] acetate?
[diacetyloxy(triacetyloxymethoxy)methyl] acetate has a molecular weight of 394.29 g/mol, XLogP of -0.40, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [diacetyloxy(triacetyloxymethoxy)methyl] acetate is sourced from PubChem (CID 154211152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).