diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate

C20H22O4 — CID 135080070

IUPACdiethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC#Cc1ccccc1C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H22O4/c1-5-14-20(18(21)23-6-2,19(22)24-7-3)15-10-13-17-12-9-8-11-16(17)4/h1,8-9,11-12H,6-7,14-15H2,2-4H3
InChIKeyGLYVZRCXRXSLEP-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.87
Rot. Bonds6

About diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate

diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate (PubChem CID 135080070) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate
PubChem CID135080070
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Namediethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(CC#Cc1ccccc1C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H22O4/c1-5-14-20(18(21)23-6-2,19(22)24-7-3)15-10-13-17-12-9-8-11-16(17)4/h1,8-9,11-12H,6-7,14-15H2,2-4H3
InChIKeyGLYVZRCXRXSLEP-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(4,4-dimethylpent-2-ynyl)-2-[3-(2-formylphenyl)prop-2-ynyl]propanedioate
CID 101374885
2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid
CID 103974517
diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate
CID 73086345
dimethyl 2-[3-(2-ethynylphenyl)prop-2-ynyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 102296955
3-(2-methylphenyl)prop-2-yn-1-ol
CID 45156701
diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 177389121
diethyl 2-butyl-2-prop-2-ynylpropanedioate
CID 12020975
diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate
CID 103972782
1-[2-[4,4-bis(ethoxycarbonyl)-7-phenylhepta-1,6-diynyl]phenyl]-N-[(1S)-1-(4-nitrophenyl)ethyl]methanimine oxide
CID 139254329
diethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate
CID 11807846
diethyl 2,2-bis[5-(3-methylphenyl)penta-2,4-diynyl]propanedioate
CID 138975409
diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate
CID 131843012

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate?
The IUPAC name of diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate (CID 135080070) is diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate is C#CCC(CC#Cc1ccccc1C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate?
The InChIKey is GLYVZRCXRXSLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-5-14-20(18(21)23-6-2,19(22)24-7-3)15-10-13-17-12-9-8-11-16(17)4/h1,8-9,11-12H,6-7,14-15H2,2-4H3.
What are the key properties of diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate?
diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate has a molecular weight of 326.39 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 135080070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).