2,3-diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one

C9H14O4 — CID 15191215

IUPAC2,3-diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one
SMILESCCOC1=C(OCC)C(C)(O)C1=O
InChIInChI=1S/C9H14O4/c1-4-12-6-7(10)9(3,11)8(6)13-5-2/h11H,4-5H2,1-3H3
InChIKeyZCCCLYIBVQKNII-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.60
Rot. Bonds4

About 2,3-diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one

2,3-diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one (PubChem CID 15191215) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2,3-diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one.

Molecular Properties

Compound Name2,3-diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one
PubChem CID15191215
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2,3-diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one
SMILESCCOC1=C(OCC)C(C)(O)C1=O
InChIInChI=1S/C9H14O4/c1-4-12-6-7(10)9(3,11)8(6)13-5-2/h11H,4-5H2,1-3H3
InChIKeyZCCCLYIBVQKNII-UHFFFAOYSA-N
XLogP0.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Cyclobuten-1-one, 2,3-diethoxy-4-hydroxy-4-[(trimethylsilyl)ethynyl]-
CID 11000066
4-(2-Ethoxyethynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 85574270
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-Hydroxy-2,3-bis[(propan-2-yl)oxy]cyclobut-2-en-1-one
CID 14140287
4-(3-Hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 10447042
4-Hydroxy-2,3-dimethoxy-4-(1-methoxy-3-trimethylsilylhexa-1,2-dienyl)cyclobut-2-en-1-one
CID 10592256
4-Hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 10978398
4-Ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 11229870
4-Tert-butyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 14140279
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

Frequently Asked Questions

What is the IUPAC name of 2,3-diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one?
The IUPAC name of 2,3-diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one (CID 15191215) is 2,3-diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one.
What is the SMILES notation for 2,3-diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one?
The canonical SMILES for 2,3-diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one is CCOC1=C(OCC)C(C)(O)C1=O.
What is the InChIKey of 2,3-diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one?
The InChIKey is ZCCCLYIBVQKNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-12-6-7(10)9(3,11)8(6)13-5-2/h11H,4-5H2,1-3H3.
What are the key properties of 2,3-diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one?
2,3-diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one has a molecular weight of 186.21 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one is sourced from PubChem (CID 15191215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).