ethyl 2-(2,3,3,4,4,5,5-heptadeuteriooxolan-2-yl)-3-oxo-3-phenylpropanoate

C15H18O4 — CID 102477861

IUPACethyl 2-(2,3,3,4,4,5,5-heptadeuteriooxolan-2-yl)-3-oxo-3-phenylpropanoate
SMILES[2H]C1([2H])OC([2H])(C(C(=O)OCC)C(=O)c2ccccc2)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C15H18O4/c1-2-18-15(17)13(12-9-6-10-19-12)14(16)11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10H2,1H3/i6D2,9D2,10D2,12D
InChIKeyFQPMINWDMIEMSM-JVGGKCONSA-N
MW269.35 g/mol
LogP2.23
Rot. Bonds5

About ethyl 2-(2,3,3,4,4,5,5-heptadeuteriooxolan-2-yl)-3-oxo-3-phenylpropanoate

ethyl 2-(2,3,3,4,4,5,5-heptadeuteriooxolan-2-yl)-3-oxo-3-phenylpropanoate (PubChem CID 102477861) has the molecular formula C15H18O4 and a molecular weight of 269.35 g/mol. Its IUPAC name is ethyl 2-(2,3,3,4,4,5,5-heptadeuteriooxolan-2-yl)-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(2,3,3,4,4,5,5-heptadeuteriooxolan-2-yl)-3-oxo-3-phenylpropanoate
PubChem CID102477861
Molecular FormulaC15H18O4
Molecular Weight269.35 g/mol
Exact Mass269.16
IUPAC Nameethyl 2-(2,3,3,4,4,5,5-heptadeuteriooxolan-2-yl)-3-oxo-3-phenylpropanoate
SMILES[2H]C1([2H])OC([2H])(C(C(=O)OCC)C(=O)c2ccccc2)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C15H18O4/c1-2-18-15(17)13(12-9-6-10-19-12)14(16)11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10H2,1H3/i6D2,9D2,10D2,12D
InChIKeyFQPMINWDMIEMSM-JVGGKCONSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.23
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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Related Compounds

ethyl (2R)-2-(1,3-dithiepan-2-yl)-3-oxo-3-phenylpropanoate
CID 40538521
ethyl 2-(1,3-dithian-2-yl)-3-oxo-3-phenylpropanoate
CID 102093399
ethyl 2-(2-adamantyl)-3-oxo-3-phenylpropanoate
CID 23649476
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
ethyl 2-benzoyl-4-oxopentanoate
CID 14689358
diethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate
CID 16663322
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
ethyl 2-(3,4-dihydro-1H-isochromen-1-yl)-3-(4-methoxyphenyl)-3-oxopropanoate
CID 132602980
ethyl 2-methylsulfonyl-3-oxo-3-phenylpropanoate
CID 10707156
ethyl 2-(cyclopropanecarbonylamino)-3-oxo-3-phenylpropanoate
CID 134397176
ethyl 2-cyclohexyl-3-(4-methylphenyl)-3-oxopropanoate
CID 23650263
ethyl 2-benzoyl-5-phenylpentanoate
CID 57081921

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3,3,4,4,5,5-heptadeuteriooxolan-2-yl)-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 2-(2,3,3,4,4,5,5-heptadeuteriooxolan-2-yl)-3-oxo-3-phenylpropanoate (CID 102477861) is ethyl 2-(2,3,3,4,4,5,5-heptadeuteriooxolan-2-yl)-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(2,3,3,4,4,5,5-heptadeuteriooxolan-2-yl)-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(2,3,3,4,4,5,5-heptadeuteriooxolan-2-yl)-3-oxo-3-phenylpropanoate is [2H]C1([2H])OC([2H])(C(C(=O)OCC)C(=O)c2ccccc2)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of ethyl 2-(2,3,3,4,4,5,5-heptadeuteriooxolan-2-yl)-3-oxo-3-phenylpropanoate?
The InChIKey is FQPMINWDMIEMSM-JVGGKCONSA-N. The full InChI is InChI=1S/C15H18O4/c1-2-18-15(17)13(12-9-6-10-19-12)14(16)11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10H2,1H3/i6D2,9D2,10D2,12D.
What are the key properties of ethyl 2-(2,3,3,4,4,5,5-heptadeuteriooxolan-2-yl)-3-oxo-3-phenylpropanoate?
ethyl 2-(2,3,3,4,4,5,5-heptadeuteriooxolan-2-yl)-3-oxo-3-phenylpropanoate has a molecular weight of 269.35 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3,3,4,4,5,5-heptadeuteriooxolan-2-yl)-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 102477861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).