diethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate

C19H24O4 — CID 101202223

IUPACdiethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate
SMILESC/C=C(\c1ccccc1)C1CCC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H24O4/c1-4-15(14-10-8-7-9-11-14)16-12-13-19(16,17(20)22-5-2)18(21)23-6-3/h4,7-11,16H,5-6,12-13H2,1-3H3/b15-4+
InChIKeyWUTFYBQIJZMLGT-SYZQJQIISA-N
MW316.40 g/mol
LogP3.61
Rot. Bonds6

About diethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate

diethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate (PubChem CID 101202223) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is diethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate
PubChem CID101202223
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Namediethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate
SMILESC/C=C(\c1ccccc1)C1CCC1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H24O4/c1-4-15(14-10-8-7-9-11-14)16-12-13-19(16,17(20)22-5-2)18(21)23-6-3/h4,7-11,16H,5-6,12-13H2,1-3H3/b15-4+
InChIKeyWUTFYBQIJZMLGT-SYZQJQIISA-N
XLogP3.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.61
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 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate?
The IUPAC name of diethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate (CID 101202223) is diethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate is C/C=C(\c1ccccc1)C1CCC1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate?
The InChIKey is WUTFYBQIJZMLGT-SYZQJQIISA-N. The full InChI is InChI=1S/C19H24O4/c1-4-15(14-10-8-7-9-11-14)16-12-13-19(16,17(20)22-5-2)18(21)23-6-3/h4,7-11,16H,5-6,12-13H2,1-3H3/b15-4+.
What are the key properties of diethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate?
diethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 101202223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).