4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one

C12H18O4Si — CID 14689912

IUPAC4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one
SMILESCOC1=C(OC)C(O)(C#CC[Si](C)(C)C)C1=O
InChIInChI=1S/C12H18O4Si/c1-15-9-10(13)12(14,11(9)16-2)7-6-8-17(3,4)5/h14H,8H2,1-5H3
InChIKeyPHWHZYURBSFKOE-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.15
Rot. Bonds3

About 4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one

4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one (PubChem CID 14689912) has the molecular formula C12H18O4Si and a molecular weight of 254.36 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one
PubChem CID14689912
Molecular FormulaC12H18O4Si
Molecular Weight254.36 g/mol
Exact Mass254.10
IUPAC Name4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one
SMILESCOC1=C(OC)C(O)(C#CC[Si](C)(C)C)C1=O
InChIInChI=1S/C12H18O4Si/c1-15-9-10(13)12(14,11(9)16-2)7-6-8-17(3,4)5/h14H,8H2,1-5H3
InChIKeyPHWHZYURBSFKOE-UHFFFAOYSA-N
XLogP1.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclobuten-1-one, 2,3-diethoxy-4-hydroxy-4-[(trimethylsilyl)ethynyl]-
CID 11000066
4-Hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
CID 14562980
4-Ethynyl-2,3-dimethoxy-4-trimethylsilyloxycyclobut-2-en-1-one
CID 85574253
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
2,3-Dimethoxy-4-(2-trimethylsilylethynyl)-4-trimethylsilyloxycyclobut-2-en-1-one
CID 134876569
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-Hex-1-ynyl-2,3-dimethoxy-4-trimethylsilyloxycyclobut-2-en-1-one
CID 13460295
2,3-Dimethoxy-4-trimethylsilyloxy-4-(3-trimethylsilyloxyprop-1-ynyl)cyclobut-2-en-1-one
CID 13460297
4-Hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 14140283

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one (CID 14689912) is 4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one is COC1=C(OC)C(O)(C#CC[Si](C)(C)C)C1=O.
What is the InChIKey of 4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one?
The InChIKey is PHWHZYURBSFKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4Si/c1-15-9-10(13)12(14,11(9)16-2)7-6-8-17(3,4)5/h14H,8H2,1-5H3.
What are the key properties of 4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one?
4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one has a molecular weight of 254.36 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one is sourced from PubChem (CID 14689912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).