ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate

C15H20O3 — CID 71404430

IUPACethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(OCC)cc2)CCC1
InChIInChI=1S/C15H20O3/c1-3-17-13-8-6-12(7-9-13)15(10-5-11-15)14(16)18-4-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyIJKNZJMMNNPNPU-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.07
Rot. Bonds5

About ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate

ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate (PubChem CID 71404430) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate
PubChem CID71404430
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nameethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(OCC)cc2)CCC1
InChIInChI=1S/C15H20O3/c1-3-17-13-8-6-12(7-9-13)15(10-5-11-15)14(16)18-4-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyIJKNZJMMNNPNPU-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate (CID 71404430) is ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate is CCOC(=O)C1(c2ccc(OCC)cc2)CCC1.
What is the InChIKey of ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate?
The InChIKey is IJKNZJMMNNPNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-17-13-8-6-12(7-9-13)15(10-5-11-15)14(16)18-4-2/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate?
ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate has a molecular weight of 248.32 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 71404430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).