dimethyl propanedioate

C5H7O4+ — CID 13007973

IUPACdimethyl propanedioate
SMILESCOC(=O)[CH+]C(=O)OC
InChIInChI=1S/C5H7O4/c1-8-4(6)3-5(7)9-2/h3H,1-2H3/q+1
InChIKeyFQYNAUAAFVNIOY-UHFFFAOYSA-N
MW131.11 g/mol
LogP-0.46
Rot. Bonds2

About dimethyl propanedioate

dimethyl propanedioate (PubChem CID 13007973) has the molecular formula C5H7O4+ and a molecular weight of 131.11 g/mol. Its IUPAC name is dimethyl propanedioate.

Molecular Properties

Compound Namedimethyl propanedioate
PubChem CID13007973
Molecular FormulaC5H7O4+
Molecular Weight131.11 g/mol
Exact Mass131.03
IUPAC Namedimethyl propanedioate
SMILESCOC(=O)[CH+]C(=O)OC
InChIInChI=1S/C5H7O4/c1-8-4(6)3-5(7)9-2/h3H,1-2H3/q+1
InChIKeyFQYNAUAAFVNIOY-UHFFFAOYSA-N
XLogP-0.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.11
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl Malonate
CID 7761
Dimethyl malonate
CID 7943
Methyl 3-methoxypropionate
CID 19710
Dimethyl fluoromalonate
CID 2737111
Dimethyl methylmalonate
CID 69104
Dimethylpropanedioic acid dimethyl ester
CID 138651
2-Methylpropanedioate
CID 5459982
3-Methoxy-3-oxopropanoic acid
CID 538366
Potassium methyl malonate
CID 2724687
Potassium ethyl malonate
CID 3446434
Diethyl malonate-d2
CID 12197541
Diethyl malonate-2-13C
CID 12197542

Frequently Asked Questions

What is the IUPAC name of dimethyl propanedioate?
The IUPAC name of dimethyl propanedioate (CID 13007973) is dimethyl propanedioate.
What is the SMILES notation for dimethyl propanedioate?
The canonical SMILES for dimethyl propanedioate is COC(=O)[CH+]C(=O)OC.
What is the InChIKey of dimethyl propanedioate?
The InChIKey is FQYNAUAAFVNIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7O4/c1-8-4(6)3-5(7)9-2/h3H,1-2H3/q+1.
What are the key properties of dimethyl propanedioate?
dimethyl propanedioate has a molecular weight of 131.11 g/mol, XLogP of -0.46, 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 13007973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).