6,8-ditert-butyl-2,2-dimethyl-3H-chromen-4-one

C19H28O2 — CID 64697677

IUPAC6,8-ditert-butyl-2,2-dimethyl-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C19H28O2/c1-17(2,3)12-9-13-15(20)11-19(7,8)21-16(13)14(10-12)18(4,5)6/h9-10H,11H2,1-8H3
InChIKeyZLEPRTPCIXIMTI-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.03
Rot. Bonds

About 6,8-ditert-butyl-2,2-dimethyl-3H-chromen-4-one

6,8-ditert-butyl-2,2-dimethyl-3H-chromen-4-one (PubChem CID 64697677) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 6,8-ditert-butyl-2,2-dimethyl-3H-chromen-4-one.

Molecular Properties

Compound Name6,8-ditert-butyl-2,2-dimethyl-3H-chromen-4-one
PubChem CID64697677
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name6,8-ditert-butyl-2,2-dimethyl-3H-chromen-4-one
SMILESCC1(C)CC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C19H28O2/c1-17(2,3)12-9-13-15(20)11-19(7,8)21-16(13)14(10-12)18(4,5)6/h9-10H,11H2,1-8H3
InChIKeyZLEPRTPCIXIMTI-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,8-ditert-butyl-2,2-dimethyl-3H-chromen-4-one?
The IUPAC name of 6,8-ditert-butyl-2,2-dimethyl-3H-chromen-4-one (CID 64697677) is 6,8-ditert-butyl-2,2-dimethyl-3H-chromen-4-one.
What is the SMILES notation for 6,8-ditert-butyl-2,2-dimethyl-3H-chromen-4-one?
The canonical SMILES for 6,8-ditert-butyl-2,2-dimethyl-3H-chromen-4-one is CC1(C)CC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O1.
What is the InChIKey of 6,8-ditert-butyl-2,2-dimethyl-3H-chromen-4-one?
The InChIKey is ZLEPRTPCIXIMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-17(2,3)12-9-13-15(20)11-19(7,8)21-16(13)14(10-12)18(4,5)6/h9-10H,11H2,1-8H3.
What are the key properties of 6,8-ditert-butyl-2,2-dimethyl-3H-chromen-4-one?
6,8-ditert-butyl-2,2-dimethyl-3H-chromen-4-one has a molecular weight of 288.43 g/mol, XLogP of 5.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-ditert-butyl-2,2-dimethyl-3H-chromen-4-one is sourced from PubChem (CID 64697677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).