dimethyl 2-(1,3-dioxolan-2-ylmethyl)-2-prop-2-enylpropanedioate

C12H18O6 — CID 10934148

IUPACdimethyl 2-(1,3-dioxolan-2-ylmethyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC1OCCO1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O6/c1-4-5-12(10(13)15-2,11(14)16-3)8-9-17-6-7-18-9/h4,9H,1,5-8H2,2-3H3
InChIKeyUBOCYHVHZTZPDL-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.66
Rot. Bonds6

About dimethyl 2-(1,3-dioxolan-2-ylmethyl)-2-prop-2-enylpropanedioate

dimethyl 2-(1,3-dioxolan-2-ylmethyl)-2-prop-2-enylpropanedioate (PubChem CID 10934148) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is dimethyl 2-(1,3-dioxolan-2-ylmethyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(1,3-dioxolan-2-ylmethyl)-2-prop-2-enylpropanedioate
PubChem CID10934148
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namedimethyl 2-(1,3-dioxolan-2-ylmethyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC1OCCO1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O6/c1-4-5-12(10(13)15-2,11(14)16-3)8-9-17-6-7-18-9/h4,9H,1,5-8H2,2-3H3
InChIKeyUBOCYHVHZTZPDL-UHFFFAOYSA-N
XLogP0.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 2-(1,3-dioxolan-2-ylmethyl)-2-prop-2-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 dimethyl 2-(1,3-dioxolan-2-ylmethyl)-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-(1,3-dioxolan-2-ylmethyl)-2-prop-2-enylpropanedioate (CID 10934148) is dimethyl 2-(1,3-dioxolan-2-ylmethyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-(1,3-dioxolan-2-ylmethyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-(1,3-dioxolan-2-ylmethyl)-2-prop-2-enylpropanedioate is C=CCC(CC1OCCO1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(1,3-dioxolan-2-ylmethyl)-2-prop-2-enylpropanedioate?
The InChIKey is UBOCYHVHZTZPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-4-5-12(10(13)15-2,11(14)16-3)8-9-17-6-7-18-9/h4,9H,1,5-8H2,2-3H3.
What are the key properties of dimethyl 2-(1,3-dioxolan-2-ylmethyl)-2-prop-2-enylpropanedioate?
dimethyl 2-(1,3-dioxolan-2-ylmethyl)-2-prop-2-enylpropanedioate has a molecular weight of 258.27 g/mol, XLogP of 0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1,3-dioxolan-2-ylmethyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 10934148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).