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

C11H18O4 — CID 15272187

IUPAC2,3,4-triethoxy-4-methylcyclobut-2-en-1-one
SMILESCCOC1=C(OCC)C(C)(OCC)C1=O
InChIInChI=1S/C11H18O4/c1-5-13-8-9(12)11(4,15-7-3)10(8)14-6-2/h5-7H2,1-4H3
InChIKeyCLHCLBCMVRJRHE-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.65
Rot. Bonds6

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

2,3,4-triethoxy-4-methylcyclobut-2-en-1-one (PubChem CID 15272187) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2,3,4-triethoxy-4-methylcyclobut-2-en-1-one.

Molecular Properties

Compound Name2,3,4-triethoxy-4-methylcyclobut-2-en-1-one
PubChem CID15272187
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2,3,4-triethoxy-4-methylcyclobut-2-en-1-one
SMILESCCOC1=C(OCC)C(C)(OCC)C1=O
InChIInChI=1S/C11H18O4/c1-5-13-8-9(12)11(4,15-7-3)10(8)14-6-2/h5-7H2,1-4H3
InChIKeyCLHCLBCMVRJRHE-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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-triethoxy-4-methylcyclobut-2-en-1-one?
The IUPAC name of 2,3,4-triethoxy-4-methylcyclobut-2-en-1-one (CID 15272187) is 2,3,4-triethoxy-4-methylcyclobut-2-en-1-one.
What is the SMILES notation for 2,3,4-triethoxy-4-methylcyclobut-2-en-1-one?
The canonical SMILES for 2,3,4-triethoxy-4-methylcyclobut-2-en-1-one is CCOC1=C(OCC)C(C)(OCC)C1=O.
What is the InChIKey of 2,3,4-triethoxy-4-methylcyclobut-2-en-1-one?
The InChIKey is CLHCLBCMVRJRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-13-8-9(12)11(4,15-7-3)10(8)14-6-2/h5-7H2,1-4H3.
What are the key properties of 2,3,4-triethoxy-4-methylcyclobut-2-en-1-one?
2,3,4-triethoxy-4-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 2,3,4-triethoxy-4-methylcyclobut-2-en-1-one is sourced from PubChem (CID 15272187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).