4-ethenyl-2,3,4-triethoxycyclobut-2-en-1-one

C12H18O4 — CID 121011201

IUPAC4-ethenyl-2,3,4-triethoxycyclobut-2-en-1-one
SMILESC=CC1(OCC)C(=O)C(OCC)=C1OCC
InChIInChI=1S/C12H18O4/c1-5-12(16-8-4)10(13)9(14-6-2)11(12)15-7-3/h5H,1,6-8H2,2-4H3
InChIKeyXGYSSHCWUAZKCU-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.82
Rot. Bonds7

About 4-ethenyl-2,3,4-triethoxycyclobut-2-en-1-one

4-ethenyl-2,3,4-triethoxycyclobut-2-en-1-one (PubChem CID 121011201) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 4-ethenyl-2,3,4-triethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-ethenyl-2,3,4-triethoxycyclobut-2-en-1-one
PubChem CID121011201
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name4-ethenyl-2,3,4-triethoxycyclobut-2-en-1-one
SMILESC=CC1(OCC)C(=O)C(OCC)=C1OCC
InChIInChI=1S/C12H18O4/c1-5-12(16-8-4)10(13)9(14-6-2)11(12)15-7-3/h5H,1,6-8H2,2-4H3
InChIKeyXGYSSHCWUAZKCU-UHFFFAOYSA-N
XLogP1.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3,4-Trimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593192
2,3,4-Trimethoxy-4-(2-methylbut-3-en-2-yl)cyclobut-2-en-1-one
CID 15701466
4-Ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 11229870
2,3,4-Tri-tert-butoxycyclobut-2-en-1-one
CID 13146970
4-But-3-en-2-yl-2,3,4-trimethoxycyclobut-2-en-1-one
CID 15701467
4-Ethenyl-2,3-di(propan-2-yloxy)-4-trimethylsilyloxycyclobut-2-en-1-one
CID 134887180
4-Hept-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one
CID 15074637
4-But-1-ynyl-4-hex-2-ynoxy-2,3-dimethoxycyclobut-2-en-1-one
CID 15074640
4-Hex-2-ynoxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one
CID 15074641
4-Ethenyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
CID 15208663
4-Methoxy-4-methyl-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
CID 10330027
2,3,4-Trimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one
CID 15004558

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2,3,4-triethoxycyclobut-2-en-1-one?
The IUPAC name of 4-ethenyl-2,3,4-triethoxycyclobut-2-en-1-one (CID 121011201) is 4-ethenyl-2,3,4-triethoxycyclobut-2-en-1-one.
What is the SMILES notation for 4-ethenyl-2,3,4-triethoxycyclobut-2-en-1-one?
The canonical SMILES for 4-ethenyl-2,3,4-triethoxycyclobut-2-en-1-one is C=CC1(OCC)C(=O)C(OCC)=C1OCC.
What is the InChIKey of 4-ethenyl-2,3,4-triethoxycyclobut-2-en-1-one?
The InChIKey is XGYSSHCWUAZKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-12(16-8-4)10(13)9(14-6-2)11(12)15-7-3/h5H,1,6-8H2,2-4H3.
What are the key properties of 4-ethenyl-2,3,4-triethoxycyclobut-2-en-1-one?
4-ethenyl-2,3,4-triethoxycyclobut-2-en-1-one has a molecular weight of 226.27 g/mol, XLogP of 1.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2,3,4-triethoxycyclobut-2-en-1-one is sourced from PubChem (CID 121011201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).