dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate

C17H18O4 — CID 11196924

IUPACdimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC#Cc1ccccc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H18O4/c1-4-12-17(15(18)20-2,16(19)21-3)13-8-11-14-9-6-5-7-10-14/h4-7,9-10H,1,12-13H2,2-3H3
InChIKeyKQRBNHLRRBUEEG-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.34
Rot. Bonds5

About dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate

dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate (PubChem CID 11196924) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate
PubChem CID11196924
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Namedimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(CC#Cc1ccccc1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H18O4/c1-4-12-17(15(18)20-2,16(19)21-3)13-8-11-14-9-6-5-7-10-14/h4-7,9-10H,1,12-13H2,2-3H3
InChIKeyKQRBNHLRRBUEEG-UHFFFAOYSA-N
XLogP2.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.34
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-(3-phenylprop-2-ynyl)-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

Related Compounds

dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 11220803
dimethyl 2-[3-(2-ethynylphenyl)prop-2-ynyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 102296955
dimethyl 2-(oxiran-2-ylmethyl)-2-(3-phenylprop-2-ynyl)propanedioate
CID 53483376
2-methoxycarbonyl-2-methyl-5-phenylpent-4-ynoic acid
CID 114899644
2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid
CID 103974517
diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 177389121
dimethyl 2-[(2-cyanophenyl)methyl]-2-prop-2-enylpropanedioate
CID 10946103
dimethyl 2-(2-cyclopropylideneethyl)-2-[3-(3,5-dimethylphenyl)prop-2-ynyl]propanedioate
CID 135073665
CID 101238236
CID 101238236
dimethyl 2-[(E)-4-benzoyl-5-phenylpent-4-en-2-ynyl]-2-[3-(4-methoxyphenyl)prop-2-ynyl]propanedioate
CID 139256120
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
tetramethyl (1E,6E,13E)-1,14-diphenyltetradeca-1,6,13-trien-8-yne-3,3,10,10-tetracarboxylate
CID 102046698

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate?
The IUPAC name of dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate (CID 11196924) is dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate is C=CCC(CC#Cc1ccccc1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate?
The InChIKey is KQRBNHLRRBUEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-4-12-17(15(18)20-2,16(19)21-3)13-8-11-14-9-6-5-7-10-14/h4-7,9-10H,1,12-13H2,2-3H3.
What are the key properties of dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate?
dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate has a molecular weight of 286.33 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 11196924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).