diethyl 2-(1-phenylethyl)propanedioate

C15H20O4 — CID 10244552

IUPACdiethyl 2-(1-phenylethyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)c1ccccc1
InChIInChI=1S/C15H20O4/c1-4-18-14(16)13(15(17)19-5-2)11(3)12-9-7-6-8-10-12/h6-11,13H,4-5H2,1-3H3
InChIKeyLLZGIWQYEYFCIC-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.53
Rot. Bonds6

About diethyl 2-(1-phenylethyl)propanedioate

diethyl 2-(1-phenylethyl)propanedioate (PubChem CID 10244552) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is diethyl 2-(1-phenylethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-phenylethyl)propanedioate
PubChem CID10244552
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namediethyl 2-(1-phenylethyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)c1ccccc1
InChIInChI=1S/C15H20O4/c1-4-18-14(16)13(15(17)19-5-2)11(3)12-9-7-6-8-10-12/h6-11,13H,4-5H2,1-3H3
InChIKeyLLZGIWQYEYFCIC-UHFFFAOYSA-N
XLogP2.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-phenylethyl)propanedioate?
The IUPAC name of diethyl 2-(1-phenylethyl)propanedioate (CID 10244552) is diethyl 2-(1-phenylethyl)propanedioate.
What is the SMILES notation for diethyl 2-(1-phenylethyl)propanedioate?
The canonical SMILES for diethyl 2-(1-phenylethyl)propanedioate is CCOC(=O)C(C(=O)OCC)C(C)c1ccccc1.
What is the InChIKey of diethyl 2-(1-phenylethyl)propanedioate?
The InChIKey is LLZGIWQYEYFCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-18-14(16)13(15(17)19-5-2)11(3)12-9-7-6-8-10-12/h6-11,13H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(1-phenylethyl)propanedioate?
diethyl 2-(1-phenylethyl)propanedioate has a molecular weight of 264.32 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-phenylethyl)propanedioate is sourced from PubChem (CID 10244552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).