diethyl 2-hydroxy-2-(3-oxo-1,2-dihydroinden-2-yl)propanedioate

C16H18O6 — CID 2809466

IUPACdiethyl 2-hydroxy-2-(3-oxo-1,2-dihydroinden-2-yl)propanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)C1Cc2ccccc2C1=O
InChIInChI=1S/C16H18O6/c1-3-21-14(18)16(20,15(19)22-4-2)12-9-10-7-5-6-8-11(10)13(12)17/h5-8,12,20H,3-4,9H2,1-2H3
InChIKeyOTQQSTUGEMBGOU-UHFFFAOYSA-N
MW306.31 g/mol
LogP0.90
Rot. Bonds5

About diethyl 2-hydroxy-2-(3-oxo-1,2-dihydroinden-2-yl)propanedioate

diethyl 2-hydroxy-2-(3-oxo-1,2-dihydroinden-2-yl)propanedioate (PubChem CID 2809466) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is diethyl 2-hydroxy-2-(3-oxo-1,2-dihydroinden-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-hydroxy-2-(3-oxo-1,2-dihydroinden-2-yl)propanedioate
PubChem CID2809466
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Namediethyl 2-hydroxy-2-(3-oxo-1,2-dihydroinden-2-yl)propanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)C1Cc2ccccc2C1=O
InChIInChI=1S/C16H18O6/c1-3-21-14(18)16(20,15(19)22-4-2)12-9-10-7-5-6-8-11(10)13(12)17/h5-8,12,20H,3-4,9H2,1-2H3
InChIKeyOTQQSTUGEMBGOU-UHFFFAOYSA-N
XLogP0.90
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-hydroxy-2-(3-oxo-1,2-dihydroinden-2-yl)propanedioate?
The IUPAC name of diethyl 2-hydroxy-2-(3-oxo-1,2-dihydroinden-2-yl)propanedioate (CID 2809466) is diethyl 2-hydroxy-2-(3-oxo-1,2-dihydroinden-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-hydroxy-2-(3-oxo-1,2-dihydroinden-2-yl)propanedioate?
The canonical SMILES for diethyl 2-hydroxy-2-(3-oxo-1,2-dihydroinden-2-yl)propanedioate is CCOC(=O)C(O)(C(=O)OCC)C1Cc2ccccc2C1=O.
What is the InChIKey of diethyl 2-hydroxy-2-(3-oxo-1,2-dihydroinden-2-yl)propanedioate?
The InChIKey is OTQQSTUGEMBGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-3-21-14(18)16(20,15(19)22-4-2)12-9-10-7-5-6-8-11(10)13(12)17/h5-8,12,20H,3-4,9H2,1-2H3.
What are the key properties of diethyl 2-hydroxy-2-(3-oxo-1,2-dihydroinden-2-yl)propanedioate?
diethyl 2-hydroxy-2-(3-oxo-1,2-dihydroinden-2-yl)propanedioate has a molecular weight of 306.31 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hydroxy-2-(3-oxo-1,2-dihydroinden-2-yl)propanedioate is sourced from PubChem (CID 2809466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).