6-tert-butyl-7-hydroxy-4-methylchromen-2-one

C14H16O3 — CID 71417823

IUPAC6-tert-butyl-7-hydroxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(O)c(C(C)(C)C)cc12
InChIInChI=1S/C14H16O3/c1-8-5-13(16)17-12-7-11(15)10(6-9(8)12)14(2,3)4/h5-7,15H,1-4H3
InChIKeyDYDGIJAIMZEPOO-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.10
Rot. Bonds

About 6-tert-butyl-7-hydroxy-4-methylchromen-2-one

6-tert-butyl-7-hydroxy-4-methylchromen-2-one (PubChem CID 71417823) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-tert-butyl-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name6-tert-butyl-7-hydroxy-4-methylchromen-2-one
PubChem CID71417823
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name6-tert-butyl-7-hydroxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(O)c(C(C)(C)C)cc12
InChIInChI=1S/C14H16O3/c1-8-5-13(16)17-12-7-11(15)10(6-9(8)12)14(2,3)4/h5-7,15H,1-4H3
InChIKeyDYDGIJAIMZEPOO-UHFFFAOYSA-N
XLogP3.10
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 6-tert-butyl-7-hydroxy-4-methylchromen-2-one (CID 71417823) is 6-tert-butyl-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 6-tert-butyl-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 6-tert-butyl-7-hydroxy-4-methylchromen-2-one is Cc1cc(=O)oc2cc(O)c(C(C)(C)C)cc12.
What is the InChIKey of 6-tert-butyl-7-hydroxy-4-methylchromen-2-one?
The InChIKey is DYDGIJAIMZEPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-8-5-13(16)17-12-7-11(15)10(6-9(8)12)14(2,3)4/h5-7,15H,1-4H3.
What are the key properties of 6-tert-butyl-7-hydroxy-4-methylchromen-2-one?
6-tert-butyl-7-hydroxy-4-methylchromen-2-one has a molecular weight of 232.28 g/mol, XLogP of 3.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 71417823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).