diethyl 2-prop-1-enylpropanedioate

C10H16O4 — CID 57133128

IUPACdiethyl 2-prop-1-enylpropanedioate
SMILESCC=CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h4,7-8H,5-6H2,1-3H3
InChIKeyRGFYSRRTXBEBCF-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.30
Rot. Bonds5

About diethyl 2-prop-1-enylpropanedioate

diethyl 2-prop-1-enylpropanedioate (PubChem CID 57133128) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is diethyl 2-prop-1-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-prop-1-enylpropanedioate
PubChem CID57133128
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namediethyl 2-prop-1-enylpropanedioate
SMILESCC=CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h4,7-8H,5-6H2,1-3H3
InChIKeyRGFYSRRTXBEBCF-UHFFFAOYSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-prop-1-enylpropanedioate 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 diethyl 2-prop-1-enylpropanedioate?
The IUPAC name of diethyl 2-prop-1-enylpropanedioate (CID 57133128) is diethyl 2-prop-1-enylpropanedioate.
What is the SMILES notation for diethyl 2-prop-1-enylpropanedioate?
The canonical SMILES for diethyl 2-prop-1-enylpropanedioate is CC=CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-prop-1-enylpropanedioate?
The InChIKey is RGFYSRRTXBEBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h4,7-8H,5-6H2,1-3H3.
What are the key properties of diethyl 2-prop-1-enylpropanedioate?
diethyl 2-prop-1-enylpropanedioate has a molecular weight of 200.23 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-prop-1-enylpropanedioate is sourced from PubChem (CID 57133128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).