ethyl 3,3-diethoxycyclobutane-1-carboxylate

C11H20O4 — CID 53484507

IUPACethyl 3,3-diethoxycyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(OCC)(OCC)C1
InChIInChI=1S/C11H20O4/c1-4-13-10(12)9-7-11(8-9,14-5-2)15-6-3/h9H,4-8H2,1-3H3
InChIKeyWPCPHMOMMMWMFL-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.73
Rot. Bonds6

About ethyl 3,3-diethoxycyclobutane-1-carboxylate

ethyl 3,3-diethoxycyclobutane-1-carboxylate (PubChem CID 53484507) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl 3,3-diethoxycyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,3-diethoxycyclobutane-1-carboxylate
PubChem CID53484507
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameethyl 3,3-diethoxycyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(OCC)(OCC)C1
InChIInChI=1S/C11H20O4/c1-4-13-10(12)9-7-11(8-9,14-5-2)15-6-3/h9H,4-8H2,1-3H3
InChIKeyWPCPHMOMMMWMFL-UHFFFAOYSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-diethoxycyclobutane-1-carboxylate?
The IUPAC name of ethyl 3,3-diethoxycyclobutane-1-carboxylate (CID 53484507) is ethyl 3,3-diethoxycyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3,3-diethoxycyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3,3-diethoxycyclobutane-1-carboxylate is CCOC(=O)C1CC(OCC)(OCC)C1.
What is the InChIKey of ethyl 3,3-diethoxycyclobutane-1-carboxylate?
The InChIKey is WPCPHMOMMMWMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-13-10(12)9-7-11(8-9,14-5-2)15-6-3/h9H,4-8H2,1-3H3.
What are the key properties of ethyl 3,3-diethoxycyclobutane-1-carboxylate?
ethyl 3,3-diethoxycyclobutane-1-carboxylate has a molecular weight of 216.28 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-diethoxycyclobutane-1-carboxylate is sourced from PubChem (CID 53484507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).