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

C12H18O4 — CID 121011202

IUPAC2-ethenyl-3,4,4-triethoxycyclobut-2-en-1-one
SMILESC=CC1=C(OCC)C(OCC)(OCC)C1=O
InChIInChI=1S/C12H18O4/c1-5-9-10(13)12(15-7-3,16-8-4)11(9)14-6-2/h5H,1,6-8H2,2-4H3
InChIKeyLZYWSFFIIIVYRD-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.82
Rot. Bonds7

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

2-ethenyl-3,4,4-triethoxycyclobut-2-en-1-one (PubChem CID 121011202) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-ethenyl-3,4,4-triethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-ethenyl-3,4,4-triethoxycyclobut-2-en-1-one
PubChem CID121011202
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-ethenyl-3,4,4-triethoxycyclobut-2-en-1-one
SMILESC=CC1=C(OCC)C(OCC)(OCC)C1=O
InChIInChI=1S/C12H18O4/c1-5-9-10(13)12(15-7-3,16-8-4)11(9)14-6-2/h5H,1,6-8H2,2-4H3
InChIKeyLZYWSFFIIIVYRD-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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-Methoxy-5-(2-methyl-1,3-dioxolan-2-yl)cyclohexa-3,5-diene-1,2-dione
CID 16059056
2-Methyl-3-[(propan-2-yl)oxy]-5,8-dioxaspiro[3.4]oct-2-en-1-one
CID 14715018
2-Ethenyl-3,4,4-trimethoxycyclobut-2-en-1-one
CID 10012607
[4-[(Z)-2-(5-acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 10741373
4-Methoxy-2-(2-methylprop-1-enyl)-3-propan-2-yloxycyclobut-2-en-1-one
CID 10774808
[4-[(E)-2-(5-acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 10836470
3,4,4-Triethoxy-2-methylcyclobut-2-en-1-one
CID 10954901
2-Methoxy-7-(2-methyl-1,3-dioxolan-2-yl)cyclohepta-2,4,6-trien-1-one
CID 13761125
[4-[2-(5-Acetyloxy-4,5-dimethoxy-2-methyl-6-oxocyclohexa-1,3-dien-1-yl)ethenyl]-1-methoxy-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 15969816
6-methoxy-2,2-dimethyl-7,7-bis(2-methylbut-3-en-2-yloxy)-4H-1,3-benzodioxin-8-one
CID 102255916

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-3,4,4-triethoxycyclobut-2-en-1-one?
The IUPAC name of 2-ethenyl-3,4,4-triethoxycyclobut-2-en-1-one (CID 121011202) is 2-ethenyl-3,4,4-triethoxycyclobut-2-en-1-one.
What is the SMILES notation for 2-ethenyl-3,4,4-triethoxycyclobut-2-en-1-one?
The canonical SMILES for 2-ethenyl-3,4,4-triethoxycyclobut-2-en-1-one is C=CC1=C(OCC)C(OCC)(OCC)C1=O.
What is the InChIKey of 2-ethenyl-3,4,4-triethoxycyclobut-2-en-1-one?
The InChIKey is LZYWSFFIIIVYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-9-10(13)12(15-7-3,16-8-4)11(9)14-6-2/h5H,1,6-8H2,2-4H3.
What are the key properties of 2-ethenyl-3,4,4-triethoxycyclobut-2-en-1-one?
2-ethenyl-3,4,4-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 2-ethenyl-3,4,4-triethoxycyclobut-2-en-1-one is sourced from PubChem (CID 121011202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).