diethyl 2-phenyl-2-prop-1-enylpropanedioate

C16H20O4 — CID 71442404

IUPACdiethyl 2-phenyl-2-prop-1-enylpropanedioate
SMILESCC=CC(C(=O)OCC)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C16H20O4/c1-4-12-16(14(17)19-5-2,15(18)20-6-3)13-10-8-7-9-11-13/h4,7-12H,5-6H2,1-3H3
InChIKeyCHWYQUGFYDYAOE-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.63
Rot. Bonds6

About diethyl 2-phenyl-2-prop-1-enylpropanedioate

diethyl 2-phenyl-2-prop-1-enylpropanedioate (PubChem CID 71442404) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is diethyl 2-phenyl-2-prop-1-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-phenyl-2-prop-1-enylpropanedioate
PubChem CID71442404
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namediethyl 2-phenyl-2-prop-1-enylpropanedioate
SMILESCC=CC(C(=O)OCC)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C16H20O4/c1-4-12-16(14(17)19-5-2,15(18)20-6-3)13-10-8-7-9-11-13/h4,7-12H,5-6H2,1-3H3
InChIKeyCHWYQUGFYDYAOE-UHFFFAOYSA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.63
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 3-hydroxy-3-phenylhex-4-enoate
CID 66650446
ethyl (E,3S)-3-phenyl-3-propan-2-ylhex-4-enoate
CID 11448350
ethyl (E,2S)-2-hydroxy-2-phenacylpent-3-enoate
CID 122395671
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
ethyl 2,3-diamino-2-phenylpropanoate
CID 174452427
diethyl 2-methylsulfanyl-2-phenylpropanedioate
CID 10517021
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
ethyl 2-ethoxy-2-phenylbutanoate
CID 141059319
ethyl 2-phenoxy-2,2-diphenylacetate
CID 134961459

Frequently Asked Questions

What is the IUPAC name of diethyl 2-phenyl-2-prop-1-enylpropanedioate?
The IUPAC name of diethyl 2-phenyl-2-prop-1-enylpropanedioate (CID 71442404) is diethyl 2-phenyl-2-prop-1-enylpropanedioate.
What is the SMILES notation for diethyl 2-phenyl-2-prop-1-enylpropanedioate?
The canonical SMILES for diethyl 2-phenyl-2-prop-1-enylpropanedioate is CC=CC(C(=O)OCC)(C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-phenyl-2-prop-1-enylpropanedioate?
The InChIKey is CHWYQUGFYDYAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-4-12-16(14(17)19-5-2,15(18)20-6-3)13-10-8-7-9-11-13/h4,7-12H,5-6H2,1-3H3.
What are the key properties of diethyl 2-phenyl-2-prop-1-enylpropanedioate?
diethyl 2-phenyl-2-prop-1-enylpropanedioate has a molecular weight of 276.33 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-phenyl-2-prop-1-enylpropanedioate is sourced from PubChem (CID 71442404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).