diethyl 2-(2-phenylbut-3-enyl)propanedioate

C17H22O4 — CID 102386384

IUPACdiethyl 2-(2-phenylbut-3-enyl)propanedioate
SMILESC=CC(CC(C(=O)OCC)C(=O)OCC)c1ccccc1
InChIInChI=1S/C17H22O4/c1-4-13(14-10-8-7-9-11-14)12-15(16(18)20-5-2)17(19)21-6-3/h4,7-11,13,15H,1,5-6,12H2,2-3H3
InChIKeyHFCACUBEAYVBLB-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.09
Rot. Bonds8

About diethyl 2-(2-phenylbut-3-enyl)propanedioate

diethyl 2-(2-phenylbut-3-enyl)propanedioate (PubChem CID 102386384) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is diethyl 2-(2-phenylbut-3-enyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-phenylbut-3-enyl)propanedioate
PubChem CID102386384
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namediethyl 2-(2-phenylbut-3-enyl)propanedioate
SMILESC=CC(CC(C(=O)OCC)C(=O)OCC)c1ccccc1
InChIInChI=1S/C17H22O4/c1-4-13(14-10-8-7-9-11-14)12-15(16(18)20-5-2)17(19)21-6-3/h4,7-11,13,15H,1,5-6,12H2,2-3H3
InChIKeyHFCACUBEAYVBLB-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.09
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'}

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Related Compounds

ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate
CID 132540270
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
ethyl (2S,3R)-2-methoxy-3-phenylpent-4-enoate
CID 14120230
ethyl 2-hydroxy-3-phenylpentanoate
CID 66289618
methyl (3S)-3-phenylpent-4-enoate
CID 10511884
ethyl (2S)-2-phenylpropanoate
CID 7204861
5-phenylhepta-1,6-dien-3-amine
CID 21390037
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
(3S)-3-phenylpent-4-enoic acid
CID 92981953
diethyl 2-(2-methyl-3-phenylpropyl)propanedioate
CID 174407288
ethyl (2R,3R)-3-[bis(prop-2-enyl)amino]-2-hydroxy-3-phenylpropanoate
CID 11403533

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-phenylbut-3-enyl)propanedioate?
The IUPAC name of diethyl 2-(2-phenylbut-3-enyl)propanedioate (CID 102386384) is diethyl 2-(2-phenylbut-3-enyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-phenylbut-3-enyl)propanedioate?
The canonical SMILES for diethyl 2-(2-phenylbut-3-enyl)propanedioate is C=CC(CC(C(=O)OCC)C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-(2-phenylbut-3-enyl)propanedioate?
The InChIKey is HFCACUBEAYVBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-4-13(14-10-8-7-9-11-14)12-15(16(18)20-5-2)17(19)21-6-3/h4,7-11,13,15H,1,5-6,12H2,2-3H3.
What are the key properties of diethyl 2-(2-phenylbut-3-enyl)propanedioate?
diethyl 2-(2-phenylbut-3-enyl)propanedioate has a molecular weight of 290.36 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-phenylbut-3-enyl)propanedioate is sourced from PubChem (CID 102386384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).