diethyl 2-methyl-2-(3-phenylpropyl)propanedioate

C17H24O4 — CID 18625691

IUPACdiethyl 2-methyl-2-(3-phenylpropyl)propanedioate
SMILESCCOC(=O)C(C)(CCCc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H24O4/c1-4-20-15(18)17(3,16(19)21-5-2)13-9-12-14-10-7-6-8-11-14/h6-8,10-11H,4-5,9,12-13H2,1-3H3
InChIKeyBCDIHGCIOBVGKA-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.14
Rot. Bonds8

About diethyl 2-methyl-2-(3-phenylpropyl)propanedioate

diethyl 2-methyl-2-(3-phenylpropyl)propanedioate (PubChem CID 18625691) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is diethyl 2-methyl-2-(3-phenylpropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-(3-phenylpropyl)propanedioate
PubChem CID18625691
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namediethyl 2-methyl-2-(3-phenylpropyl)propanedioate
SMILESCCOC(=O)C(C)(CCCc1ccccc1)C(=O)OCC
InChIInChI=1S/C17H24O4/c1-4-20-15(18)17(3,16(19)21-5-2)13-9-12-14-10-7-6-8-11-14/h6-8,10-11H,4-5,9,12-13H2,1-3H3
InChIKeyBCDIHGCIOBVGKA-UHFFFAOYSA-N
XLogP3.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.14
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-methyl-2-(3-phenylpropyl)propanedioate?
The IUPAC name of diethyl 2-methyl-2-(3-phenylpropyl)propanedioate (CID 18625691) is diethyl 2-methyl-2-(3-phenylpropyl)propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-(3-phenylpropyl)propanedioate?
The canonical SMILES for diethyl 2-methyl-2-(3-phenylpropyl)propanedioate is CCOC(=O)C(C)(CCCc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-2-(3-phenylpropyl)propanedioate?
The InChIKey is BCDIHGCIOBVGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-20-15(18)17(3,16(19)21-5-2)13-9-12-14-10-7-6-8-11-14/h6-8,10-11H,4-5,9,12-13H2,1-3H3.
What are the key properties of diethyl 2-methyl-2-(3-phenylpropyl)propanedioate?
diethyl 2-methyl-2-(3-phenylpropyl)propanedioate has a molecular weight of 292.38 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-(3-phenylpropyl)propanedioate is sourced from PubChem (CID 18625691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).