bis(acetyloxymethyl) propanedioate

C9H12O8 — CID 59124845

IUPACbis(acetyloxymethyl) propanedioate
SMILESCC(=O)OCOC(=O)CC(=O)OCOC(C)=O
InChIInChI=1S/C9H12O8/c1-6(10)14-4-16-8(12)3-9(13)17-5-15-7(2)11/h3-5H2,1-2H3
InChIKeyQIRWFOCLLKPCLR-UHFFFAOYSA-N
MW248.19 g/mol
LogP-0.50
Rot. Bonds6

About bis(acetyloxymethyl) propanedioate

bis(acetyloxymethyl) propanedioate (PubChem CID 59124845) has the molecular formula C9H12O8 and a molecular weight of 248.19 g/mol. Its IUPAC name is bis(acetyloxymethyl) propanedioate.

Molecular Properties

Compound Namebis(acetyloxymethyl) propanedioate
PubChem CID59124845
Molecular FormulaC9H12O8
Molecular Weight248.19 g/mol
Exact Mass248.05
IUPAC Namebis(acetyloxymethyl) propanedioate
SMILESCC(=O)OCOC(=O)CC(=O)OCOC(C)=O
InChIInChI=1S/C9H12O8/c1-6(10)14-4-16-8(12)3-9(13)17-5-15-7(2)11/h3-5H2,1-2H3
InChIKeyQIRWFOCLLKPCLR-UHFFFAOYSA-N
XLogP-0.50
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-0.50
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

acetyloxymethyl acetate;azane
CID 172795061
acetic acid;acetyloxymethyl acetate
CID 175421869
acetyloxymethyl 4-oxopentanoate
CID 88539026
acetyloxymethyl 2-methylsulfanylacetate;methane
CID 157487366
acetyloxymethyl 4-aminobutanoate
CID 143907258
acetyl acetate;acetyloxymethyl acetate;hydroxymethyl acetate
CID 158119502
acetyloxymethoxymethanedithioic acid
CID 175203705
methane;2-methylprop-2-enoyloxymethyl 3-oxobutanoate
CID 159376131
chloromethoxycarbonyloxymethyl acetate
CID 54336470
acetyloxymethyl 4-(2-methylpropanoylamino)pentanoate
CID 145008702
diethyl propanedioate;titanium
CID 174779178
1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate
CID 87700479

Frequently Asked Questions

What is the IUPAC name of bis(acetyloxymethyl) propanedioate?
The IUPAC name of bis(acetyloxymethyl) propanedioate (CID 59124845) is bis(acetyloxymethyl) propanedioate.
What is the SMILES notation for bis(acetyloxymethyl) propanedioate?
The canonical SMILES for bis(acetyloxymethyl) propanedioate is CC(=O)OCOC(=O)CC(=O)OCOC(C)=O.
What is the InChIKey of bis(acetyloxymethyl) propanedioate?
The InChIKey is QIRWFOCLLKPCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O8/c1-6(10)14-4-16-8(12)3-9(13)17-5-15-7(2)11/h3-5H2,1-2H3.
What are the key properties of bis(acetyloxymethyl) propanedioate?
bis(acetyloxymethyl) propanedioate has a molecular weight of 248.19 g/mol, XLogP of -0.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetyloxymethyl) propanedioate is sourced from PubChem (CID 59124845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).