6-tert-butylchromen-2-one

C13H14O2 — CID 11171674

IUPAC6-tert-butylchromen-2-one
SMILESCC(C)(C)c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C13H14O2/c1-13(2,3)10-5-6-11-9(8-10)4-7-12(14)15-11/h4-8H,1-3H3
InChIKeyXYQHPCQMXRPNPG-UHFFFAOYSA-N
MW202.25 g/mol
LogP3.09
Rot. Bonds

About 6-tert-butylchromen-2-one

6-tert-butylchromen-2-one (PubChem CID 11171674) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 6-tert-butylchromen-2-one.

Molecular Properties

Compound Name6-tert-butylchromen-2-one
PubChem CID11171674
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name6-tert-butylchromen-2-one
SMILESCC(C)(C)c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C13H14O2/c1-13(2,3)10-5-6-11-9(8-10)4-7-12(14)15-11/h4-8H,1-3H3
InChIKeyXYQHPCQMXRPNPG-UHFFFAOYSA-N
XLogP3.09
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(1,1,2,2,2-pentafluoroethyl)chromen-2-one
CID 167114678
(4-tert-butylphenyl) 2-oxochromene-6-sulfonate
CID 55559003
5-tert-butyl-2-(5-tert-butyl-1-benzofuran-2-yl)-1-benzofuran
CID 102492573
6-chlorochromen-2-one
CID 16321
6-[tert-butyl(dimethyl)silyl]oxychromen-2-one
CID 57384052
7-(trichloromethyl)chromen-2-one
CID 90255684
5-tert-butyl-2-(chloromethyl)-1-benzofuran
CID 46398310
4-(1-benzofuran-2-yl)-6-tert-butylchromen-2-one
CID 909055
6-(2-oxochromen-6-yl)sulfonylchromen-2-one
CID 15353044
6-tert-butyl-4-hydroxychromen-2-one
CID 54694576
6-methylchromen-2-one;sulfuryl dichloride
CID 174587429
2,7-ditert-butylxanthen-9-one
CID 10859809

Frequently Asked Questions

What is the IUPAC name of 6-tert-butylchromen-2-one?
The IUPAC name of 6-tert-butylchromen-2-one (CID 11171674) is 6-tert-butylchromen-2-one.
What is the SMILES notation for 6-tert-butylchromen-2-one?
The canonical SMILES for 6-tert-butylchromen-2-one is CC(C)(C)c1ccc2oc(=O)ccc2c1.
What is the InChIKey of 6-tert-butylchromen-2-one?
The InChIKey is XYQHPCQMXRPNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-13(2,3)10-5-6-11-9(8-10)4-7-12(14)15-11/h4-8H,1-3H3.
What are the key properties of 6-tert-butylchromen-2-one?
6-tert-butylchromen-2-one has a molecular weight of 202.25 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylchromen-2-one is sourced from PubChem (CID 11171674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).