3,4,4-triethoxy-2-methylcyclobut-2-en-1-one

C11H18O4 — CID 10954901

IUPAC3,4,4-triethoxy-2-methylcyclobut-2-en-1-one
SMILESCCOC1=C(C)C(=O)C1(OCC)OCC
InChIInChI=1S/C11H18O4/c1-5-13-10-8(4)9(12)11(10,14-6-2)15-7-3/h5-7H2,1-4H3
InChIKeySCWDGDIMYSDOII-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.65
Rot. Bonds6

About 3,4,4-triethoxy-2-methylcyclobut-2-en-1-one

3,4,4-triethoxy-2-methylcyclobut-2-en-1-one (PubChem CID 10954901) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3,4,4-triethoxy-2-methylcyclobut-2-en-1-one.

Molecular Properties

Compound Name3,4,4-triethoxy-2-methylcyclobut-2-en-1-one
PubChem CID10954901
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name3,4,4-triethoxy-2-methylcyclobut-2-en-1-one
SMILESCCOC1=C(C)C(=O)C1(OCC)OCC
InChIInChI=1S/C11H18O4/c1-5-13-10-8(4)9(12)11(10,14-6-2)15-7-3/h5-7H2,1-4H3
InChIKeySCWDGDIMYSDOII-UHFFFAOYSA-N
XLogP1.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.65
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

3,4-Diethoxy-4-methoxy-2-(2-methylallyl)cyclobut-2-en-1-one
CID 394537
2-Ethenyl-3,4,4-triethoxycyclobut-2-en-1-one
CID 121011202
3,4,4-Trimethoxy-2-methylcyclobut-2-en-1-one
CID 10397241
2,3,4,4-Tetraethoxycyclobut-2-en-1-one
CID 12500887
3,4,4-Tributoxy-2-methoxycyclobut-2-en-1-one
CID 12500891
2-Methyl-3-[(propan-2-yl)oxy]-5,8-dioxaspiro[3.4]oct-2-en-1-one
CID 14715018
2,6-Dimethyl-5-propan-2-yloxy-1,3-dioxaspiro[3.3]hept-5-en-7-one
CID 53705207
4-Methoxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 10725833
3,4,4-Triethoxycyclobut-2-en-1-one
CID 12561625
2-Hex-1-ynyl-1-propan-2-yloxy-5,8-dioxaspiro[3.4]oct-1-en-3-one
CID 14715022

Frequently Asked Questions

What is the IUPAC name of 3,4,4-triethoxy-2-methylcyclobut-2-en-1-one?
The IUPAC name of 3,4,4-triethoxy-2-methylcyclobut-2-en-1-one (CID 10954901) is 3,4,4-triethoxy-2-methylcyclobut-2-en-1-one.
What is the SMILES notation for 3,4,4-triethoxy-2-methylcyclobut-2-en-1-one?
The canonical SMILES for 3,4,4-triethoxy-2-methylcyclobut-2-en-1-one is CCOC1=C(C)C(=O)C1(OCC)OCC.
What is the InChIKey of 3,4,4-triethoxy-2-methylcyclobut-2-en-1-one?
The InChIKey is SCWDGDIMYSDOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-13-10-8(4)9(12)11(10,14-6-2)15-7-3/h5-7H2,1-4H3.
What are the key properties of 3,4,4-triethoxy-2-methylcyclobut-2-en-1-one?
3,4,4-triethoxy-2-methylcyclobut-2-en-1-one has a molecular weight of 214.26 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-triethoxy-2-methylcyclobut-2-en-1-one is sourced from PubChem (CID 10954901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).