dimethyl propanedioate

C5H8O4 — CID 7943

IUPACdimethyl propanedioate
SMILESCOC(=O)CC(=O)OC
InChIInChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3
InChIKeyBEPAFCGSDWSTEL-UHFFFAOYSA-N
MW132.12 g/mol
LogP-0.28
Rot. Bonds2

About dimethyl propanedioate

dimethyl propanedioate (PubChem CID 7943) has the molecular formula C5H8O4 and a molecular weight of 132.12 g/mol. Its IUPAC name is dimethyl propanedioate.

Molecular Properties

Compound Namedimethyl propanedioate
PubChem CID7943
Molecular FormulaC5H8O4
Molecular Weight132.12 g/mol
Exact Mass132.04
IUPAC Namedimethyl propanedioate
SMILESCOC(=O)CC(=O)OC
InChIInChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3
InChIKeyBEPAFCGSDWSTEL-UHFFFAOYSA-N
XLogP-0.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.12
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl Malonate
CID 7761
Ethyl 3-ethoxypropionate
CID 12989
Methyl 3-methoxypropionate
CID 19710
Diethyl fluoromalonate
CID 12702
Dimethyl fluoromalonate
CID 2737111
Dimethyl methylmalonate
CID 69104
Propanoic acid, 3-methoxy-, ethyl ester
CID 82767
Dimethylpropanedioic acid dimethyl ester
CID 138651
Dipropyl Malonate
CID 517959
3-Methoxy-3-oxopropanoic acid
CID 538366
Potassium methyl malonate
CID 2724687
Potassium ethyl malonate
CID 3446434

Frequently Asked Questions

What is the IUPAC name of dimethyl propanedioate?
The IUPAC name of dimethyl propanedioate (CID 7943) is dimethyl propanedioate.
What is the SMILES notation for dimethyl propanedioate?
The canonical SMILES for dimethyl propanedioate is COC(=O)CC(=O)OC.
What is the InChIKey of dimethyl propanedioate?
The InChIKey is BEPAFCGSDWSTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3.
What are the key properties of dimethyl propanedioate?
dimethyl propanedioate has a molecular weight of 132.12 g/mol, XLogP of -0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl propanedioate is sourced from PubChem (CID 7943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).