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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Related Compounds

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CID 7020
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4'-Methoxyflavanone
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6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
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(3E)-2,3-Dihydro-3-((4-methoxyphenyl)methylene)-4H-1-benzopyran-4-one
CID 2313594
4'-Isopropylflavone
CID 2802462
3,4-Dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-one
CID 11106781
6-Methylflavonol
CID 227445
2-(4-Methylphenyl)chromen-4-one
CID 688829
6-Methyl-2-phenyl-chromen-4-one
CID 689013

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).