2,3-diethoxy-4-hydroxy-4-(3-methoxyprop-1-ynyl)cyclobut-2-en-1-one

C12H16O5 — CID 11053760

IUPAC2,3-diethoxy-4-hydroxy-4-(3-methoxyprop-1-ynyl)cyclobut-2-en-1-one
SMILESCCOC1=C(OCC)C(O)(C#CCOC)C1=O
InChIInChI=1S/C12H16O5/c1-4-16-9-10(13)12(14,7-6-8-15-3)11(9)17-5-2/h14H,4-5,8H2,1-3H3
InChIKeyUVQRJTDUKYIHHL-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.23
Rot. Bonds5

About 2,3-diethoxy-4-hydroxy-4-(3-methoxyprop-1-ynyl)cyclobut-2-en-1-one

2,3-diethoxy-4-hydroxy-4-(3-methoxyprop-1-ynyl)cyclobut-2-en-1-one (PubChem CID 11053760) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 2,3-diethoxy-4-hydroxy-4-(3-methoxyprop-1-ynyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name2,3-diethoxy-4-hydroxy-4-(3-methoxyprop-1-ynyl)cyclobut-2-en-1-one
PubChem CID11053760
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name2,3-diethoxy-4-hydroxy-4-(3-methoxyprop-1-ynyl)cyclobut-2-en-1-one
SMILESCCOC1=C(OCC)C(O)(C#CCOC)C1=O
InChIInChI=1S/C12H16O5/c1-4-16-9-10(13)12(14,7-6-8-15-3)11(9)17-5-2/h14H,4-5,8H2,1-3H3
InChIKeyUVQRJTDUKYIHHL-UHFFFAOYSA-N
XLogP0.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 10978398
2-Cyclobuten-1-one, 2,3-diethoxy-4-hydroxy-4-[(trimethylsilyl)ethynyl]-
CID 11000066
2,3-Diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one
CID 15191215
4-(2-Ethoxyethynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 85574270
4-Hydroxy-2,3-dimethoxy-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
CID 85574271
Ethyl 3-(1-hydroxy-2,3-dimethoxy-4-oxocyclobut-2-en-1-yl)prop-2-ynoate
CID 134892974
3,4-Diisopropoxy-2-hydroxy-2-methylcyclobut-3-ene-1-one
CID 14140277
4-(3-Hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 10447042
4-Ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 11229870
4-Hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 14140283
4-Hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 14169194
4-Hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 14813457

Frequently Asked Questions

What is the IUPAC name of 2,3-diethoxy-4-hydroxy-4-(3-methoxyprop-1-ynyl)cyclobut-2-en-1-one?
The IUPAC name of 2,3-diethoxy-4-hydroxy-4-(3-methoxyprop-1-ynyl)cyclobut-2-en-1-one (CID 11053760) is 2,3-diethoxy-4-hydroxy-4-(3-methoxyprop-1-ynyl)cyclobut-2-en-1-one.
What is the SMILES notation for 2,3-diethoxy-4-hydroxy-4-(3-methoxyprop-1-ynyl)cyclobut-2-en-1-one?
The canonical SMILES for 2,3-diethoxy-4-hydroxy-4-(3-methoxyprop-1-ynyl)cyclobut-2-en-1-one is CCOC1=C(OCC)C(O)(C#CCOC)C1=O.
What is the InChIKey of 2,3-diethoxy-4-hydroxy-4-(3-methoxyprop-1-ynyl)cyclobut-2-en-1-one?
The InChIKey is UVQRJTDUKYIHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-4-16-9-10(13)12(14,7-6-8-15-3)11(9)17-5-2/h14H,4-5,8H2,1-3H3.
What are the key properties of 2,3-diethoxy-4-hydroxy-4-(3-methoxyprop-1-ynyl)cyclobut-2-en-1-one?
2,3-diethoxy-4-hydroxy-4-(3-methoxyprop-1-ynyl)cyclobut-2-en-1-one has a molecular weight of 240.25 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethoxy-4-hydroxy-4-(3-methoxyprop-1-ynyl)cyclobut-2-en-1-one is sourced from PubChem (CID 11053760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).