2-tert-butyl-4-hydroxy-3-methoxy-4-pyridin-2-ylcyclobut-2-en-1-one

C14H17NO3 — CID 132608662

IUPAC2-tert-butyl-4-hydroxy-3-methoxy-4-pyridin-2-ylcyclobut-2-en-1-one
SMILESCOC1=C(C(C)(C)C)C(=O)C1(O)c1ccccn1
InChIInChI=1S/C14H17NO3/c1-13(2,3)10-11(16)14(17,12(10)18-4)9-7-5-6-8-15-9/h5-8,17H,1-4H3
InChIKeyCOKIMYUINZRKAP-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.80
Rot. Bonds2

About 2-tert-butyl-4-hydroxy-3-methoxy-4-pyridin-2-ylcyclobut-2-en-1-one

2-tert-butyl-4-hydroxy-3-methoxy-4-pyridin-2-ylcyclobut-2-en-1-one (PubChem CID 132608662) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-tert-butyl-4-hydroxy-3-methoxy-4-pyridin-2-ylcyclobut-2-en-1-one.

Molecular Properties

Compound Name2-tert-butyl-4-hydroxy-3-methoxy-4-pyridin-2-ylcyclobut-2-en-1-one
PubChem CID132608662
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-tert-butyl-4-hydroxy-3-methoxy-4-pyridin-2-ylcyclobut-2-en-1-one
SMILESCOC1=C(C(C)(C)C)C(=O)C1(O)c1ccccn1
InChIInChI=1S/C14H17NO3/c1-13(2,3)10-11(16)14(17,12(10)18-4)9-7-5-6-8-15-9/h5-8,17H,1-4H3
InChIKeyCOKIMYUINZRKAP-UHFFFAOYSA-N
XLogP1.80
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-hydroxy-3-methoxy-4-pyridin-2-ylcyclobut-2-en-1-one?
The IUPAC name of 2-tert-butyl-4-hydroxy-3-methoxy-4-pyridin-2-ylcyclobut-2-en-1-one (CID 132608662) is 2-tert-butyl-4-hydroxy-3-methoxy-4-pyridin-2-ylcyclobut-2-en-1-one.
What is the SMILES notation for 2-tert-butyl-4-hydroxy-3-methoxy-4-pyridin-2-ylcyclobut-2-en-1-one?
The canonical SMILES for 2-tert-butyl-4-hydroxy-3-methoxy-4-pyridin-2-ylcyclobut-2-en-1-one is COC1=C(C(C)(C)C)C(=O)C1(O)c1ccccn1.
What is the InChIKey of 2-tert-butyl-4-hydroxy-3-methoxy-4-pyridin-2-ylcyclobut-2-en-1-one?
The InChIKey is COKIMYUINZRKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-13(2,3)10-11(16)14(17,12(10)18-4)9-7-5-6-8-15-9/h5-8,17H,1-4H3.
What are the key properties of 2-tert-butyl-4-hydroxy-3-methoxy-4-pyridin-2-ylcyclobut-2-en-1-one?
2-tert-butyl-4-hydroxy-3-methoxy-4-pyridin-2-ylcyclobut-2-en-1-one has a molecular weight of 247.29 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-hydroxy-3-methoxy-4-pyridin-2-ylcyclobut-2-en-1-one is sourced from PubChem (CID 132608662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).