[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate

C14H22O8 — CID 22964769

IUPAC[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
SMILESCCC(=O)OCC(COC(C)=O)(COC(C)=O)COC(C)=O
InChIInChI=1S/C14H22O8/c1-5-13(18)22-9-14(6-19-10(2)15,7-20-11(3)16)8-21-12(4)17/h5-9H2,1-4H3
InChIKeyUBORWPSZOLRDNC-UHFFFAOYSA-N
MW318.32 g/mol
LogP0.62
Rot. Bonds9

About [3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate

[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate (PubChem CID 22964769) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is [3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate.

Molecular Properties

Compound Name[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
PubChem CID22964769
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
SMILESCCC(=O)OCC(COC(C)=O)(COC(C)=O)COC(C)=O
InChIInChI=1S/C14H22O8/c1-5-13(18)22-9-14(6-19-10(2)15,7-20-11(3)16)8-21-12(4)17/h5-9H2,1-4H3
InChIKeyUBORWPSZOLRDNC-UHFFFAOYSA-N
XLogP0.62
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(3-acetyloxy-2,2-dimethylpropyl) propanoate
CID 20633683
2,2-bis(hydroxymethyl)propane-1,3-diol;[3-hydroxy-2,2-bis(hydroxymethyl)propyl] propanoate
CID 160951449
2,2,2-triaminoethyl propanoate
CID 163440168
1-O-tert-butyl 4-O-[3-propanoyloxy-2,2-bis(propanoyloxymethyl)propyl] 2-acetyl-2-methylbutanedioate
CID 90167725
[2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate
CID 53423506
[2-methyl-2-(propanoyloxymethyl)butyl] propanoate
CID 89167745
(2-methyl-2-tellanylbutyl) acetate
CID 175046736
[2,2-bis(bromomethyl)-3-propanoyloxypropyl] 2-methylpropanoate
CID 171629102
[5-amino-2-(3-aminopropanoyloxymethyl)-2-(propanoyloxymethyl)pentyl] 3-aminopropanoate
CID 163562113
[2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate
CID 23531591
(3,3,3-trihydroxy-2,2-dimethylpropyl) propanoate
CID 174818490
[2-(acetyloxymethyl)-2-methyl-3-oxopentyl] acetate
CID 122525361

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate?
The IUPAC name of [3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate (CID 22964769) is [3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate.
What is the SMILES notation for [3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate?
The canonical SMILES for [3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate is CCC(=O)OCC(COC(C)=O)(COC(C)=O)COC(C)=O.
What is the InChIKey of [3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate?
The InChIKey is UBORWPSZOLRDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O8/c1-5-13(18)22-9-14(6-19-10(2)15,7-20-11(3)16)8-21-12(4)17/h5-9H2,1-4H3.
What are the key properties of [3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate?
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate has a molecular weight of 318.32 g/mol, XLogP of 0.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate is sourced from PubChem (CID 22964769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).