diethyl 2-(hydroxymethyl)-2-phenylpropanedioate

C14H18O5 — CID 22236963

IUPACdiethyl 2-(hydroxymethyl)-2-phenylpropanedioate
SMILESCCOC(=O)C(CO)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C14H18O5/c1-3-18-12(16)14(10-15,13(17)19-4-2)11-8-6-5-7-9-11/h5-9,15H,3-4,10H2,1-2H3
InChIKeyZAMNPSMPNZSQBB-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.04
Rot. Bonds6

About diethyl 2-(hydroxymethyl)-2-phenylpropanedioate

diethyl 2-(hydroxymethyl)-2-phenylpropanedioate (PubChem CID 22236963) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is diethyl 2-(hydroxymethyl)-2-phenylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(hydroxymethyl)-2-phenylpropanedioate
PubChem CID22236963
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namediethyl 2-(hydroxymethyl)-2-phenylpropanedioate
SMILESCCOC(=O)C(CO)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C14H18O5/c1-3-18-12(16)14(10-15,13(17)19-4-2)11-8-6-5-7-9-11/h5-9,15H,3-4,10H2,1-2H3
InChIKeyZAMNPSMPNZSQBB-UHFFFAOYSA-N
XLogP1.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate
CID 170992989
ethyl 2-acetyl-4-oxo-2-phenylpentanoate
CID 68562528
sodium 2-ethoxycarbonyl-2-phenylbutanoate
CID 19003499
diethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate
CID 134872592
2-ethoxycarbonyl-4-hydroxy-2-phenylpentanoic acid
CID 113360489
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
ethyl 2-hydroxy-2-(2-hydroxyethoxy)-2-phenylacetate
CID 68744175
2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
CID 103974572
diethyl 2-(6-bromohexyl)-2-phenylpropanedioate
CID 154096027
diethyl 2-phenyl-2-[(Z)-3-phenylprop-2-enyl]propanedioate
CID 134872871
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(hydroxymethyl)-2-phenylpropanedioate?
The IUPAC name of diethyl 2-(hydroxymethyl)-2-phenylpropanedioate (CID 22236963) is diethyl 2-(hydroxymethyl)-2-phenylpropanedioate.
What is the SMILES notation for diethyl 2-(hydroxymethyl)-2-phenylpropanedioate?
The canonical SMILES for diethyl 2-(hydroxymethyl)-2-phenylpropanedioate is CCOC(=O)C(CO)(C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-(hydroxymethyl)-2-phenylpropanedioate?
The InChIKey is ZAMNPSMPNZSQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-3-18-12(16)14(10-15,13(17)19-4-2)11-8-6-5-7-9-11/h5-9,15H,3-4,10H2,1-2H3.
What are the key properties of diethyl 2-(hydroxymethyl)-2-phenylpropanedioate?
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate has a molecular weight of 266.29 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(hydroxymethyl)-2-phenylpropanedioate is sourced from PubChem (CID 22236963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).