diethyl 3-phenylcyclobutane-1,1-dicarboxylate

C16H20O4 — CID 568955

IUPACdiethyl 3-phenylcyclobutane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(c2ccccc2)C1
InChIInChI=1S/C16H20O4/c1-3-19-14(17)16(15(18)20-4-2)10-13(11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
InChIKeyMSAHBRGLFTVPAS-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.68
Rot. Bonds5

About diethyl 3-phenylcyclobutane-1,1-dicarboxylate

diethyl 3-phenylcyclobutane-1,1-dicarboxylate (PubChem CID 568955) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is diethyl 3-phenylcyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-phenylcyclobutane-1,1-dicarboxylate
PubChem CID568955
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namediethyl 3-phenylcyclobutane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(c2ccccc2)C1
InChIInChI=1S/C16H20O4/c1-3-19-14(17)16(15(18)20-4-2)10-13(11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
InChIKeyMSAHBRGLFTVPAS-UHFFFAOYSA-N
XLogP2.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.68
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 3-phenylcyclobutane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-phenylcyclobutane-1,1-dicarboxylate (CID 568955) is diethyl 3-phenylcyclobutane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-phenylcyclobutane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-phenylcyclobutane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(c2ccccc2)C1.
What is the InChIKey of diethyl 3-phenylcyclobutane-1,1-dicarboxylate?
The InChIKey is MSAHBRGLFTVPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-3-19-14(17)16(15(18)20-4-2)10-13(11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3.
What are the key properties of diethyl 3-phenylcyclobutane-1,1-dicarboxylate?
diethyl 3-phenylcyclobutane-1,1-dicarboxylate has a molecular weight of 276.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-phenylcyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 568955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).