4-hydroxy-2,3-di(propan-2-yloxy)-4-prop-2-enylcyclobut-2-en-1-one

C13H20O4 — CID 101186047

IUPAC4-hydroxy-2,3-di(propan-2-yloxy)-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(O)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C13H20O4/c1-6-7-13(15)11(14)10(16-8(2)3)12(13)17-9(4)5/h6,8-9,15H,1,7H2,2-5H3
InChIKeyDSUDUUPQUZTLEI-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.94
Rot. Bonds6

About 4-hydroxy-2,3-di(propan-2-yloxy)-4-prop-2-enylcyclobut-2-en-1-one

4-hydroxy-2,3-di(propan-2-yloxy)-4-prop-2-enylcyclobut-2-en-1-one (PubChem CID 101186047) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-hydroxy-2,3-di(propan-2-yloxy)-4-prop-2-enylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2,3-di(propan-2-yloxy)-4-prop-2-enylcyclobut-2-en-1-one
PubChem CID101186047
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name4-hydroxy-2,3-di(propan-2-yloxy)-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(O)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C13H20O4/c1-6-7-13(15)11(14)10(16-8(2)3)12(13)17-9(4)5/h6,8-9,15H,1,7H2,2-5H3
InChIKeyDSUDUUPQUZTLEI-UHFFFAOYSA-N
XLogP1.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-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
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
4-Hydroxy-2,3-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593188
4-Ethenyl-2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
CID 15208663
2,3-Dibutoxy-4-ethyl-4-hydroxycyclobut-2-en-1-one
CID 19751793
2,3-Dibutoxy-4-hydroxy-4-methylcyclobut-2-en-1-one
CID 89960827
4-Hydroxy-4-(2-methylpropyl)-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 10355059

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-di(propan-2-yloxy)-4-prop-2-enylcyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-2,3-di(propan-2-yloxy)-4-prop-2-enylcyclobut-2-en-1-one (CID 101186047) is 4-hydroxy-2,3-di(propan-2-yloxy)-4-prop-2-enylcyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2,3-di(propan-2-yloxy)-4-prop-2-enylcyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-2,3-di(propan-2-yloxy)-4-prop-2-enylcyclobut-2-en-1-one is C=CCC1(O)C(=O)C(OC(C)C)=C1OC(C)C.
What is the InChIKey of 4-hydroxy-2,3-di(propan-2-yloxy)-4-prop-2-enylcyclobut-2-en-1-one?
The InChIKey is DSUDUUPQUZTLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-6-7-13(15)11(14)10(16-8(2)3)12(13)17-9(4)5/h6,8-9,15H,1,7H2,2-5H3.
What are the key properties of 4-hydroxy-2,3-di(propan-2-yloxy)-4-prop-2-enylcyclobut-2-en-1-one?
4-hydroxy-2,3-di(propan-2-yloxy)-4-prop-2-enylcyclobut-2-en-1-one has a molecular weight of 240.30 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3-di(propan-2-yloxy)-4-prop-2-enylcyclobut-2-en-1-one is sourced from PubChem (CID 101186047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).