dimethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate

C13H16O4 — CID 11075410

IUPACdimethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC=C1CC1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H16O4/c1-4-8-13(11(14)16-2,12(15)17-3)9-7-10-5-6-10/h1,7H,5-6,8-9H2,2-3H3
InChIKeyRFBBKSQWMCKPLH-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.45
Rot. Bonds5

About dimethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate

dimethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate (PubChem CID 11075410) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is dimethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate
PubChem CID11075410
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namedimethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC=C1CC1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H16O4/c1-4-8-13(11(14)16-2,12(15)17-3)9-7-10-5-6-10/h1,7H,5-6,8-9H2,2-3H3
InChIKeyRFBBKSQWMCKPLH-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.45
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dimethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate 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-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate (CID 11075410) is dimethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate is C#CCC(CC=C1CC1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate?
The InChIKey is RFBBKSQWMCKPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-8-13(11(14)16-2,12(15)17-3)9-7-10-5-6-10/h1,7H,5-6,8-9H2,2-3H3.
What are the key properties of dimethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate?
dimethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate has a molecular weight of 236.27 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-cyclopropylideneethyl)-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 11075410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).