8-tert-butyl-4,6-dimethylchromen-2-one

C15H18O2 — CID 28818

IUPAC8-tert-butyl-4,6-dimethylchromen-2-one
SMILESCc1cc(C(C)(C)C)c2oc(=O)cc(C)c2c1
InChIInChI=1S/C15H18O2/c1-9-6-11-10(2)8-13(16)17-14(11)12(7-9)15(3,4)5/h6-8H,1-5H3
InChIKeySIOLFBILQBRZOC-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.71
Rot. Bonds

About 8-tert-butyl-4,6-dimethylchromen-2-one

8-tert-butyl-4,6-dimethylchromen-2-one (PubChem CID 28818) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 8-tert-butyl-4,6-dimethylchromen-2-one.

Molecular Properties

Compound Name8-tert-butyl-4,6-dimethylchromen-2-one
PubChem CID28818
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name8-tert-butyl-4,6-dimethylchromen-2-one
SMILESCc1cc(C(C)(C)C)c2oc(=O)cc(C)c2c1
InChIInChI=1S/C15H18O2/c1-9-6-11-10(2)8-13(16)17-14(11)12(7-9)15(3,4)5/h6-8H,1-5H3
InChIKeySIOLFBILQBRZOC-UHFFFAOYSA-N
XLogP3.71
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4,6-dimethylchromen-2-one?
The IUPAC name of 8-tert-butyl-4,6-dimethylchromen-2-one (CID 28818) is 8-tert-butyl-4,6-dimethylchromen-2-one.
What is the SMILES notation for 8-tert-butyl-4,6-dimethylchromen-2-one?
The canonical SMILES for 8-tert-butyl-4,6-dimethylchromen-2-one is Cc1cc(C(C)(C)C)c2oc(=O)cc(C)c2c1.
What is the InChIKey of 8-tert-butyl-4,6-dimethylchromen-2-one?
The InChIKey is SIOLFBILQBRZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-9-6-11-10(2)8-13(16)17-14(11)12(7-9)15(3,4)5/h6-8H,1-5H3.
What are the key properties of 8-tert-butyl-4,6-dimethylchromen-2-one?
8-tert-butyl-4,6-dimethylchromen-2-one has a molecular weight of 230.31 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-4,6-dimethylchromen-2-one is sourced from PubChem (CID 28818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).