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

C8H12O4 — CID 10397241

IUPAC3,4,4-trimethoxy-2-methylcyclobut-2-en-1-one
SMILESCOC1=C(C)C(=O)C1(OC)OC
InChIInChI=1S/C8H12O4/c1-5-6(9)8(11-3,12-4)7(5)10-2/h1-4H3
InChIKeyMAUQDKOVVJAZDI-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.48
Rot. Bonds3

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

3,4,4-trimethoxy-2-methylcyclobut-2-en-1-one (PubChem CID 10397241) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3,4,4-trimethoxy-2-methylcyclobut-2-en-1-one.

Molecular Properties

Compound Name3,4,4-trimethoxy-2-methylcyclobut-2-en-1-one
PubChem CID10397241
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name3,4,4-trimethoxy-2-methylcyclobut-2-en-1-one
SMILESCOC1=C(C)C(=O)C1(OC)OC
InChIInChI=1S/C8H12O4/c1-5-6(9)8(11-3,12-4)7(5)10-2/h1-4H3
InChIKeyMAUQDKOVVJAZDI-UHFFFAOYSA-N
XLogP0.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.48
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 3,4,4-trimethoxy-2-methylcyclobut-2-en-1-one?
The IUPAC name of 3,4,4-trimethoxy-2-methylcyclobut-2-en-1-one (CID 10397241) is 3,4,4-trimethoxy-2-methylcyclobut-2-en-1-one.
What is the SMILES notation for 3,4,4-trimethoxy-2-methylcyclobut-2-en-1-one?
The canonical SMILES for 3,4,4-trimethoxy-2-methylcyclobut-2-en-1-one is COC1=C(C)C(=O)C1(OC)OC.
What is the InChIKey of 3,4,4-trimethoxy-2-methylcyclobut-2-en-1-one?
The InChIKey is MAUQDKOVVJAZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5-6(9)8(11-3,12-4)7(5)10-2/h1-4H3.
What are the key properties of 3,4,4-trimethoxy-2-methylcyclobut-2-en-1-one?
3,4,4-trimethoxy-2-methylcyclobut-2-en-1-one has a molecular weight of 172.18 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethoxy-2-methylcyclobut-2-en-1-one is sourced from PubChem (CID 10397241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).