1-O-(acetyloxymethyl) 3-O-(propanoyloxymethyl) propanedioate

C10H14O8 — CID 20673071

IUPAC1-O-(acetyloxymethyl) 3-O-(propanoyloxymethyl) propanedioate
SMILESCCC(=O)OCOC(=O)CC(=O)OCOC(C)=O
InChIInChI=1S/C10H14O8/c1-3-8(12)16-6-18-10(14)4-9(13)17-5-15-7(2)11/h3-6H2,1-2H3
InChIKeyRGGSKHZSSLMVDG-UHFFFAOYSA-N
MW262.21 g/mol
LogP-0.11
Rot. Bonds7

About 1-O-(acetyloxymethyl) 3-O-(propanoyloxymethyl) propanedioate

1-O-(acetyloxymethyl) 3-O-(propanoyloxymethyl) propanedioate (PubChem CID 20673071) has the molecular formula C10H14O8 and a molecular weight of 262.21 g/mol. Its IUPAC name is 1-O-(acetyloxymethyl) 3-O-(propanoyloxymethyl) propanedioate.

Molecular Properties

Compound Name1-O-(acetyloxymethyl) 3-O-(propanoyloxymethyl) propanedioate
PubChem CID20673071
Molecular FormulaC10H14O8
Molecular Weight262.21 g/mol
Exact Mass262.07
IUPAC Name1-O-(acetyloxymethyl) 3-O-(propanoyloxymethyl) propanedioate
SMILESCCC(=O)OCOC(=O)CC(=O)OCOC(C)=O
InChIInChI=1S/C10H14O8/c1-3-8(12)16-6-18-10(14)4-9(13)17-5-15-7(2)11/h3-6H2,1-2H3
InChIKeyRGGSKHZSSLMVDG-UHFFFAOYSA-N
XLogP-0.11
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethoxymethylene malonate
CID 53405380
Bis(acetoxymethyl) malonate
CID 59124845
1-O-ethyl 3-O-[(2-fluoroacetyl)oxymethyl] propanedioate
CID 129263932
Bis(1-ethoxyethyl) propanedioate
CID 88486145
1-O-methyl 3-O-(2-methylpropoxycarbonyl) propanedioate
CID 134892442
Ethyl 3-[(3-ethoxy-3-oxopropoxy)methoxy]propanoate
CID 287557
3-(Acetyloxymethoxy)-3-oxopropanoic acid
CID 10080890
3-O-(ethoxymethyl) 1-O-ethyl propanedioate
CID 12905213
3-[(2-Carboxyacetyl)oxymethoxy]-3-oxopropanoic acid
CID 17818591
3-O-(ethoxymethoxymethyl) 1-O-methyl propanedioate
CID 18728781
Ethyl 3-ethoxycarbonyloxypropanoate
CID 20363457
3-O-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethyl] 1-O-(hydroxymethyl) propanedioate
CID 20599336

Frequently Asked Questions

What is the IUPAC name of 1-O-(acetyloxymethyl) 3-O-(propanoyloxymethyl) propanedioate?
The IUPAC name of 1-O-(acetyloxymethyl) 3-O-(propanoyloxymethyl) propanedioate (CID 20673071) is 1-O-(acetyloxymethyl) 3-O-(propanoyloxymethyl) propanedioate.
What is the SMILES notation for 1-O-(acetyloxymethyl) 3-O-(propanoyloxymethyl) propanedioate?
The canonical SMILES for 1-O-(acetyloxymethyl) 3-O-(propanoyloxymethyl) propanedioate is CCC(=O)OCOC(=O)CC(=O)OCOC(C)=O.
What is the InChIKey of 1-O-(acetyloxymethyl) 3-O-(propanoyloxymethyl) propanedioate?
The InChIKey is RGGSKHZSSLMVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O8/c1-3-8(12)16-6-18-10(14)4-9(13)17-5-15-7(2)11/h3-6H2,1-2H3.
What are the key properties of 1-O-(acetyloxymethyl) 3-O-(propanoyloxymethyl) propanedioate?
1-O-(acetyloxymethyl) 3-O-(propanoyloxymethyl) propanedioate has a molecular weight of 262.21 g/mol, XLogP of -0.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(acetyloxymethyl) 3-O-(propanoyloxymethyl) propanedioate is sourced from PubChem (CID 20673071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).