6-tert-butyl-4-hydroxychromen-2-one

C13H14O3 — CID 54694576

IUPAC6-tert-butyl-4-hydroxychromen-2-one
SMILESCC(C)(C)c1ccc2oc(=O)cc(O)c2c1
InChIInChI=1S/C13H14O3/c1-13(2,3)8-4-5-11-9(6-8)10(14)7-12(15)16-11/h4-7,14H,1-3H3
InChIKeyQYVPFJSASWKPHT-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.80
Rot. Bonds

About 6-tert-butyl-4-hydroxychromen-2-one

6-tert-butyl-4-hydroxychromen-2-one (PubChem CID 54694576) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 6-tert-butyl-4-hydroxychromen-2-one.

Molecular Properties

Compound Name6-tert-butyl-4-hydroxychromen-2-one
PubChem CID54694576
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name6-tert-butyl-4-hydroxychromen-2-one
SMILESCC(C)(C)c1ccc2oc(=O)cc(O)c2c1
InChIInChI=1S/C13H14O3/c1-13(2,3)8-4-5-11-9(6-8)10(14)7-12(15)16-11/h4-7,14H,1-3H3
InChIKeyQYVPFJSASWKPHT-UHFFFAOYSA-N
XLogP2.80
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,7-ditert-butylxanthen-9-one
CID 10859809
2,8-ditert-butyldibenzofuran
CID 14914466
methyl 4-hydroxy-2-oxochromene-6-carboxylate
CID 54690204
6-tert-butyl-4-[4-(4-phenylphenyl)phenyl]chromen-2-one
CID 11235769
4-[4-(4-acetylphenyl)phenyl]-6-tert-butylchromen-2-one
CID 11304022
methyl 2-[(4-hydroxy-2-oxochromen-6-yl)amino]-2-oxoacetate
CID 88747657
4-hydroxy-7-(methylamino)chromen-2-one
CID 54690209
4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one
CID 909055
6-tert-butylchromen-2-one
CID 11171674
6-tert-butyl-1,3-benzoxazine-2,4-dione
CID 59410453
6,7-dichloro-4-hydroxychromen-2-one
CID 54738246
2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-6-(4-hydroxy-2-oxochromen-6-yl)chromen-4-one
CID 134910729

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-hydroxychromen-2-one?
The IUPAC name of 6-tert-butyl-4-hydroxychromen-2-one (CID 54694576) is 6-tert-butyl-4-hydroxychromen-2-one.
What is the SMILES notation for 6-tert-butyl-4-hydroxychromen-2-one?
The canonical SMILES for 6-tert-butyl-4-hydroxychromen-2-one is CC(C)(C)c1ccc2oc(=O)cc(O)c2c1.
What is the InChIKey of 6-tert-butyl-4-hydroxychromen-2-one?
The InChIKey is QYVPFJSASWKPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-13(2,3)8-4-5-11-9(6-8)10(14)7-12(15)16-11/h4-7,14H,1-3H3.
What are the key properties of 6-tert-butyl-4-hydroxychromen-2-one?
6-tert-butyl-4-hydroxychromen-2-one has a molecular weight of 218.25 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-hydroxychromen-2-one is sourced from PubChem (CID 54694576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).