dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate

C18H20O5 — CID 11220803

IUPACdimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
SMILESCOC(=O)C(CC#Cc1ccccc1)(C/C=C\CO)C(=O)OC
InChIInChI=1S/C18H20O5/c1-22-16(20)18(17(21)23-2,12-6-7-14-19)13-8-11-15-9-4-3-5-10-15/h3-7,9-10,19H,12-14H2,1-2H3/b7-6-
InChIKeyJRJKTVLQIWYTHQ-SREVYHEPSA-N
MW316.35 g/mol
LogP1.70
Rot. Bonds6

About dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate

dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate (PubChem CID 11220803) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
PubChem CID11220803
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Namedimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
SMILESCOC(=O)C(CC#Cc1ccccc1)(C/C=C\CO)C(=O)OC
InChIInChI=1S/C18H20O5/c1-22-16(20)18(17(21)23-2,12-6-7-14-19)13-8-11-15-9-4-3-5-10-15/h3-7,9-10,19H,12-14H2,1-2H3/b7-6-
InChIKeyJRJKTVLQIWYTHQ-SREVYHEPSA-N
XLogP1.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

dimethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate
CID 11196924
diethyl 2-[(Z)-4-bromobut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 177389121
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
tetramethyl (1E,6E,13E)-1,14-diphenyltetradeca-1,6,13-trien-8-yne-3,3,10,10-tetracarboxylate
CID 102046698
2-ethoxycarbonyl-2-ethyl-5-phenylpent-4-ynoic acid
CID 103974517
ethyl (E)-6-hydroxy-2-methyl-2-(2-phenylethynyl)hex-4-enoate
CID 11471271
dimethyl 2-[(E)-4-benzoyl-5-phenylpent-4-en-2-ynyl]-2-[3-(4-methoxyphenyl)prop-2-ynyl]propanedioate
CID 139256120
dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(1H-indol-3-ylmethyl)propanedioate
CID 135073532
dimethyl 2-(2-cyclopropylideneethyl)-2-[3-(3,5-dimethylphenyl)prop-2-ynyl]propanedioate
CID 135073665
(E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid
CID 100942599

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate?
The IUPAC name of dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate (CID 11220803) is dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate?
The canonical SMILES for dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate is COC(=O)C(CC#Cc1ccccc1)(C/C=C\CO)C(=O)OC.
What is the InChIKey of dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate?
The InChIKey is JRJKTVLQIWYTHQ-SREVYHEPSA-N. The full InChI is InChI=1S/C18H20O5/c1-22-16(20)18(17(21)23-2,12-6-7-14-19)13-8-11-15-9-4-3-5-10-15/h3-7,9-10,19H,12-14H2,1-2H3/b7-6-.
What are the key properties of dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate?
dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate has a molecular weight of 316.35 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate is sourced from PubChem (CID 11220803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).