2,3,4,4-tetraethoxycyclobut-2-en-1-one

C12H20O5 — CID 12500887

IUPAC2,3,4,4-tetraethoxycyclobut-2-en-1-one
SMILESCCOC1=C(OCC)C(OCC)(OCC)C1=O
InChIInChI=1S/C12H20O5/c1-5-14-9-10(13)12(16-7-3,17-8-4)11(9)15-6-2/h5-8H2,1-4H3
InChIKeyISAVLKCDXQWISG-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.62
Rot. Bonds8

About 2,3,4,4-tetraethoxycyclobut-2-en-1-one

2,3,4,4-tetraethoxycyclobut-2-en-1-one (PubChem CID 12500887) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2,3,4,4-tetraethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2,3,4,4-tetraethoxycyclobut-2-en-1-one
PubChem CID12500887
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name2,3,4,4-tetraethoxycyclobut-2-en-1-one
SMILESCCOC1=C(OCC)C(OCC)(OCC)C1=O
InChIInChI=1S/C12H20O5/c1-5-14-9-10(13)12(16-7-3,17-8-4)11(9)15-6-2/h5-8H2,1-4H3
InChIKeyISAVLKCDXQWISG-UHFFFAOYSA-N
XLogP1.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2,3,4,4-tetraethoxycyclobut-2-en-1-one?
The IUPAC name of 2,3,4,4-tetraethoxycyclobut-2-en-1-one (CID 12500887) is 2,3,4,4-tetraethoxycyclobut-2-en-1-one.
What is the SMILES notation for 2,3,4,4-tetraethoxycyclobut-2-en-1-one?
The canonical SMILES for 2,3,4,4-tetraethoxycyclobut-2-en-1-one is CCOC1=C(OCC)C(OCC)(OCC)C1=O.
What is the InChIKey of 2,3,4,4-tetraethoxycyclobut-2-en-1-one?
The InChIKey is ISAVLKCDXQWISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-5-14-9-10(13)12(16-7-3,17-8-4)11(9)15-6-2/h5-8H2,1-4H3.
What are the key properties of 2,3,4,4-tetraethoxycyclobut-2-en-1-one?
2,3,4,4-tetraethoxycyclobut-2-en-1-one has a molecular weight of 244.29 g/mol, XLogP of 1.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4-tetraethoxycyclobut-2-en-1-one is sourced from PubChem (CID 12500887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).