diethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate

C21H26O6 — CID 16663322

IUPACdiethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CCCCC(=O)C1C(=O)c1ccccc1
InChIInChI=1S/C21H26O6/c1-3-26-20(24)18(21(25)27-4-2)15-12-8-9-13-16(22)17(15)19(23)14-10-6-5-7-11-14/h5-7,10-11,15,17-18H,3-4,8-9,12-13H2,1-2H3
InChIKeyIFTCROXFGBRQRY-UHFFFAOYSA-N
MW374.43 g/mol
LogP2.99
Rot. Bonds7

About diethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate

diethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate (PubChem CID 16663322) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is diethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate
PubChem CID16663322
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Namediethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CCCCC(=O)C1C(=O)c1ccccc1
InChIInChI=1S/C21H26O6/c1-3-26-20(24)18(21(25)27-4-2)15-12-8-9-13-16(22)17(15)19(23)14-10-6-5-7-11-14/h5-7,10-11,15,17-18H,3-4,8-9,12-13H2,1-2H3
InChIKeyIFTCROXFGBRQRY-UHFFFAOYSA-N
XLogP2.99
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.99
H-Bond Donors ≤ 50
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-(2-benzoyl-3-oxocycloheptyl)propanedioate?
The IUPAC name of diethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate (CID 16663322) is diethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate?
The canonical SMILES for diethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate is CCOC(=O)C(C(=O)OCC)C1CCCCC(=O)C1C(=O)c1ccccc1.
What is the InChIKey of diethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate?
The InChIKey is IFTCROXFGBRQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6/c1-3-26-20(24)18(21(25)27-4-2)15-12-8-9-13-16(22)17(15)19(23)14-10-6-5-7-11-14/h5-7,10-11,15,17-18H,3-4,8-9,12-13H2,1-2H3.
What are the key properties of diethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate?
diethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate has a molecular weight of 374.43 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate is sourced from PubChem (CID 16663322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).