4-hydroxy-4-propan-2-yl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

C13H22O4 — CID 10421855

IUPAC4-hydroxy-4-propan-2-yl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCC(C)OC1=C(OC(C)C)C(O)(C(C)C)C1=O
InChIInChI=1S/C13H22O4/c1-7(2)13(15)11(14)10(16-8(3)4)12(13)17-9(5)6/h7-9,15H,1-6H3
InChIKeyFZFIHOIULOWAHF-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.02
Rot. Bonds5

About 4-hydroxy-4-propan-2-yl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

4-hydroxy-4-propan-2-yl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (PubChem CID 10421855) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-hydroxy-4-propan-2-yl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-4-propan-2-yl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
PubChem CID10421855
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name4-hydroxy-4-propan-2-yl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCC(C)OC1=C(OC(C)C)C(O)(C(C)C)C1=O
InChIInChI=1S/C13H22O4/c1-7(2)13(15)11(14)10(16-8(3)4)12(13)17-9(5)6/h7-9,15H,1-6H3
InChIKeyFZFIHOIULOWAHF-UHFFFAOYSA-N
XLogP2.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-Diethoxy-4-hydroxy-4-(2-methylallyl)cyclobut-2-en-1-one
CID 394535
3,4-Diisopropoxy-2-hydroxy-2-methylcyclobut-3-ene-1-one
CID 14140277
4-Hydroxy-2-(1-hydroxyethyl)-2,5-dimethylfuran-3(2H)-one
CID 103578
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-Butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
CID 14112420
4-Tert-butyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 14112421
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
2,3-Diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one
CID 15191215
4-Tert-butyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
CID 134898043
4-Ethyl-4-hydroxy-2,3-bis[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
CID 155932016

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-propan-2-yl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-4-propan-2-yl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (CID 10421855) is 4-hydroxy-4-propan-2-yl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-4-propan-2-yl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-4-propan-2-yl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is CC(C)OC1=C(OC(C)C)C(O)(C(C)C)C1=O.
What is the InChIKey of 4-hydroxy-4-propan-2-yl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The InChIKey is FZFIHOIULOWAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-7(2)13(15)11(14)10(16-8(3)4)12(13)17-9(5)6/h7-9,15H,1-6H3.
What are the key properties of 4-hydroxy-4-propan-2-yl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
4-hydroxy-4-propan-2-yl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one has a molecular weight of 242.31 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-propan-2-yl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is sourced from PubChem (CID 10421855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).