benzyl 2-(1,2,3-triethoxy-4-oxocyclobut-2-en-1-yl)acetate

C19H24O6 — CID 11089351

IUPACbenzyl 2-(1,2,3-triethoxy-4-oxocyclobut-2-en-1-yl)acetate
SMILESCCOC1=C(OCC)C(CC(=O)OCc2ccccc2)(OCC)C1=O
InChIInChI=1S/C19H24O6/c1-4-22-16-17(21)19(25-6-3,18(16)23-5-2)12-15(20)24-13-14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3
InChIKeyATTGSCDYABXEOG-UHFFFAOYSA-N
MW348.39 g/mol
LogP2.76
Rot. Bonds10

About benzyl 2-(1,2,3-triethoxy-4-oxocyclobut-2-en-1-yl)acetate

benzyl 2-(1,2,3-triethoxy-4-oxocyclobut-2-en-1-yl)acetate (PubChem CID 11089351) has the molecular formula C19H24O6 and a molecular weight of 348.39 g/mol. Its IUPAC name is benzyl 2-(1,2,3-triethoxy-4-oxocyclobut-2-en-1-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(1,2,3-triethoxy-4-oxocyclobut-2-en-1-yl)acetate
PubChem CID11089351
Molecular FormulaC19H24O6
Molecular Weight348.39 g/mol
Exact Mass348.16
IUPAC Namebenzyl 2-(1,2,3-triethoxy-4-oxocyclobut-2-en-1-yl)acetate
SMILESCCOC1=C(OCC)C(CC(=O)OCc2ccccc2)(OCC)C1=O
InChIInChI=1S/C19H24O6/c1-4-22-16-17(21)19(25-6-3,18(16)23-5-2)12-15(20)24-13-14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3
InChIKeyATTGSCDYABXEOG-UHFFFAOYSA-N
XLogP2.76
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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benzyl 2-aminoacetate
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benzyl butanoate isocyanate
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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1,2,3-triethoxy-4-oxocyclobut-2-en-1-yl)acetate?
The IUPAC name of benzyl 2-(1,2,3-triethoxy-4-oxocyclobut-2-en-1-yl)acetate (CID 11089351) is benzyl 2-(1,2,3-triethoxy-4-oxocyclobut-2-en-1-yl)acetate.
What is the SMILES notation for benzyl 2-(1,2,3-triethoxy-4-oxocyclobut-2-en-1-yl)acetate?
The canonical SMILES for benzyl 2-(1,2,3-triethoxy-4-oxocyclobut-2-en-1-yl)acetate is CCOC1=C(OCC)C(CC(=O)OCc2ccccc2)(OCC)C1=O.
What is the InChIKey of benzyl 2-(1,2,3-triethoxy-4-oxocyclobut-2-en-1-yl)acetate?
The InChIKey is ATTGSCDYABXEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6/c1-4-22-16-17(21)19(25-6-3,18(16)23-5-2)12-15(20)24-13-14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3.
What are the key properties of benzyl 2-(1,2,3-triethoxy-4-oxocyclobut-2-en-1-yl)acetate?
benzyl 2-(1,2,3-triethoxy-4-oxocyclobut-2-en-1-yl)acetate has a molecular weight of 348.39 g/mol, XLogP of 2.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1,2,3-triethoxy-4-oxocyclobut-2-en-1-yl)acetate is sourced from PubChem (CID 11089351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).