dimethyl 2-propylpropanedioate

C8H14O4 — CID 518868

IUPACdimethyl 2-propylpropanedioate
SMILESCCCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C8H14O4/c1-4-5-6(7(9)11-2)8(10)12-3/h6H,4-5H2,1-3H3
InChIKeyGQTSAGKZHIWKMR-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.75
Rot. Bonds4

About dimethyl 2-propylpropanedioate

dimethyl 2-propylpropanedioate (PubChem CID 518868) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is dimethyl 2-propylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-propylpropanedioate
PubChem CID518868
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namedimethyl 2-propylpropanedioate
SMILESCCCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C8H14O4/c1-4-5-6(7(9)11-2)8(10)12-3/h6H,4-5H2,1-3H3
InChIKeyGQTSAGKZHIWKMR-UHFFFAOYSA-N
XLogP0.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 2-propylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-propylpropanedioate?
The IUPAC name of dimethyl 2-propylpropanedioate (CID 518868) is dimethyl 2-propylpropanedioate.
What is the SMILES notation for dimethyl 2-propylpropanedioate?
The canonical SMILES for dimethyl 2-propylpropanedioate is CCCC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-propylpropanedioate?
The InChIKey is GQTSAGKZHIWKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-4-5-6(7(9)11-2)8(10)12-3/h6H,4-5H2,1-3H3.
What are the key properties of dimethyl 2-propylpropanedioate?
dimethyl 2-propylpropanedioate has a molecular weight of 174.20 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-propylpropanedioate is sourced from PubChem (CID 518868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).