1-O-ethyl 3-O-(2-phenylethyl) 2,2-dimethylpropanedioate

C15H20O4 — CID 91703267

IUPAC1-O-ethyl 3-O-(2-phenylethyl) 2,2-dimethylpropanedioate
SMILESCCOC(=O)C(C)(C)C(=O)OCCc1ccccc1
InChIInChI=1S/C15H20O4/c1-4-18-13(16)15(2,3)14(17)19-11-10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3
InChIKeyFEOPIDQCBSIXGZ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.36
Rot. Bonds6

About 1-O-ethyl 3-O-(2-phenylethyl) 2,2-dimethylpropanedioate

1-O-ethyl 3-O-(2-phenylethyl) 2,2-dimethylpropanedioate (PubChem CID 91703267) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(2-phenylethyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(2-phenylethyl) 2,2-dimethylpropanedioate
PubChem CID91703267
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name1-O-ethyl 3-O-(2-phenylethyl) 2,2-dimethylpropanedioate
SMILESCCOC(=O)C(C)(C)C(=O)OCCc1ccccc1
InChIInChI=1S/C15H20O4/c1-4-18-13(16)15(2,3)14(17)19-11-10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3
InChIKeyFEOPIDQCBSIXGZ-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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 1-O-ethyl 3-O-(2-phenylethyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-(2-phenylethyl) 2,2-dimethylpropanedioate (CID 91703267) is 1-O-ethyl 3-O-(2-phenylethyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(2-phenylethyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(2-phenylethyl) 2,2-dimethylpropanedioate is CCOC(=O)C(C)(C)C(=O)OCCc1ccccc1.
What is the InChIKey of 1-O-ethyl 3-O-(2-phenylethyl) 2,2-dimethylpropanedioate?
The InChIKey is FEOPIDQCBSIXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-18-13(16)15(2,3)14(17)19-11-10-12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3.
What are the key properties of 1-O-ethyl 3-O-(2-phenylethyl) 2,2-dimethylpropanedioate?
1-O-ethyl 3-O-(2-phenylethyl) 2,2-dimethylpropanedioate has a molecular weight of 264.32 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(2-phenylethyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91703267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).