dimethyl 2-(2-cyclopropylideneethyl)-2-[3-(3,5-dimethylphenyl)prop-2-ynyl]propanedioate

C21H24O4 — CID 135073665

IUPACdimethyl 2-(2-cyclopropylideneethyl)-2-[3-(3,5-dimethylphenyl)prop-2-ynyl]propanedioate
SMILESCOC(=O)C(CC#Cc1cc(C)cc(C)c1)(CC=C1CC1)C(=O)OC
InChIInChI=1S/C21H24O4/c1-15-12-16(2)14-18(13-15)6-5-10-21(19(22)24-3,20(23)25-4)11-9-17-7-8-17/h9,12-14H,7-8,10-11H2,1-4H3
InChIKeyQTPORXGGBRAUPH-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.49
Rot. Bonds5

About dimethyl 2-(2-cyclopropylideneethyl)-2-[3-(3,5-dimethylphenyl)prop-2-ynyl]propanedioate

dimethyl 2-(2-cyclopropylideneethyl)-2-[3-(3,5-dimethylphenyl)prop-2-ynyl]propanedioate (PubChem CID 135073665) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is dimethyl 2-(2-cyclopropylideneethyl)-2-[3-(3,5-dimethylphenyl)prop-2-ynyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-cyclopropylideneethyl)-2-[3-(3,5-dimethylphenyl)prop-2-ynyl]propanedioate
PubChem CID135073665
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Namedimethyl 2-(2-cyclopropylideneethyl)-2-[3-(3,5-dimethylphenyl)prop-2-ynyl]propanedioate
SMILESCOC(=O)C(CC#Cc1cc(C)cc(C)c1)(CC=C1CC1)C(=O)OC
InChIInChI=1S/C21H24O4/c1-15-12-16(2)14-18(13-15)6-5-10-21(19(22)24-3,20(23)25-4)11-9-17-7-8-17/h9,12-14H,7-8,10-11H2,1-4H3
InChIKeyQTPORXGGBRAUPH-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.49
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'}

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Related Compounds

Diethyl (3-phenylprop-2-yn-1-yl)(prop-2-en-1-yl)propanedioate
CID 10086992
diethyl 2-[(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]-2-prop-2-enylpropanedioate
CID 24881492
Diethyl bis(3-phenylprop-2-yn-1-yl)propanedioate
CID 12686695
dimethyl 2-[(2E,4E)-5-phenylpenta-2,4-dienyl]propanedioate
CID 15822812
Dimethyl 2-(2-methylprop-2-enyl)-2-(3-phenylprop-2-ynyl)propanedioate
CID 102377338
Dimethyl 2,2-bis[3-(4-fluorophenyl)prop-2-ynyl]propanedioate
CID 56601025
dimethyl 2-(3-methylbut-2-enyl)-2-[(E)-5-[4-(trifluoromethyl)phenyl]pent-4-en-2-ynyl]propanedioate
CID 102518205
Dimethyl 2,2-bis[5-(4-fluorophenyl)penta-2,4-diynyl]propanedioate
CID 138974533
dimethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 11043563
dimethyl 2-[(E)-but-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 11185668
Dimethyl 2-(2-bromoprop-2-enyl)-2-(3-phenylprop-2-ynyl)propanedioate
CID 11417207
dimethyl 2-methyl-2-[(1E)-1-phenylpenta-1,4-dien-3-yl]propanedioate
CID 134887282

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-cyclopropylideneethyl)-2-[3-(3,5-dimethylphenyl)prop-2-ynyl]propanedioate?
The IUPAC name of dimethyl 2-(2-cyclopropylideneethyl)-2-[3-(3,5-dimethylphenyl)prop-2-ynyl]propanedioate (CID 135073665) is dimethyl 2-(2-cyclopropylideneethyl)-2-[3-(3,5-dimethylphenyl)prop-2-ynyl]propanedioate.
What is the SMILES notation for dimethyl 2-(2-cyclopropylideneethyl)-2-[3-(3,5-dimethylphenyl)prop-2-ynyl]propanedioate?
The canonical SMILES for dimethyl 2-(2-cyclopropylideneethyl)-2-[3-(3,5-dimethylphenyl)prop-2-ynyl]propanedioate is COC(=O)C(CC#Cc1cc(C)cc(C)c1)(CC=C1CC1)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-cyclopropylideneethyl)-2-[3-(3,5-dimethylphenyl)prop-2-ynyl]propanedioate?
The InChIKey is QTPORXGGBRAUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-15-12-16(2)14-18(13-15)6-5-10-21(19(22)24-3,20(23)25-4)11-9-17-7-8-17/h9,12-14H,7-8,10-11H2,1-4H3.
What are the key properties of dimethyl 2-(2-cyclopropylideneethyl)-2-[3-(3,5-dimethylphenyl)prop-2-ynyl]propanedioate?
dimethyl 2-(2-cyclopropylideneethyl)-2-[3-(3,5-dimethylphenyl)prop-2-ynyl]propanedioate has a molecular weight of 340.42 g/mol, XLogP of 3.49, 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-[3-(3,5-dimethylphenyl)prop-2-ynyl]propanedioate is sourced from PubChem (CID 135073665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).