2,2,4,4,6,6-hexamethyl-1H-3-benzoxocin-5-one

C17H24O2 — CID 123642105

IUPAC2,2,4,4,6,6-hexamethyl-1H-3-benzoxocin-5-one
SMILESCC1(C)Cc2ccccc2C(C)(C)C(=O)C(C)(C)O1
InChIInChI=1S/C17H24O2/c1-15(2)11-12-9-7-8-10-13(12)16(3,4)14(18)17(5,6)19-15/h7-10H,11H2,1-6H3
InChIKeyUDUSOQPASJSFHM-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.66
Rot. Bonds

About 2,2,4,4,6,6-hexamethyl-1H-3-benzoxocin-5-one

2,2,4,4,6,6-hexamethyl-1H-3-benzoxocin-5-one (PubChem CID 123642105) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 2,2,4,4,6,6-hexamethyl-1H-3-benzoxocin-5-one.

Molecular Properties

Compound Name2,2,4,4,6,6-hexamethyl-1H-3-benzoxocin-5-one
PubChem CID123642105
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name2,2,4,4,6,6-hexamethyl-1H-3-benzoxocin-5-one
SMILESCC1(C)Cc2ccccc2C(C)(C)C(=O)C(C)(C)O1
InChIInChI=1S/C17H24O2/c1-15(2)11-12-9-7-8-10-13(12)16(3,4)14(18)17(5,6)19-15/h7-10H,11H2,1-6H3
InChIKeyUDUSOQPASJSFHM-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 15507063
tert-Butyl (2-methylphenyl)acetate
CID 59473897
tert-butyl (2S)-2-(2-methylphenyl)propanoate
CID 71271412
(2-Methyl-3-oxo-4-phenylbutan-2-yl) acetate
CID 12442581
1,1,5,5-Tetramethyl-[3]benzoxepine-2,4-dione
CID 24972718
Methoxybenzylcyclohexanone
CID 11806160
Tert-butyl 2-oxo-4-phenylpentanoate
CID 12065885
Tert-butyl 2-oxo-3-phenylbutanoate
CID 13462065
tert-butyl (2S)-2-methyl-3-oxo-2-phenylhexanoate
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tert-butyl (2R)-2-ethyl-3-oxo-2-phenylbutanoate
CID 101240317

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,6,6-hexamethyl-1H-3-benzoxocin-5-one?
The IUPAC name of 2,2,4,4,6,6-hexamethyl-1H-3-benzoxocin-5-one (CID 123642105) is 2,2,4,4,6,6-hexamethyl-1H-3-benzoxocin-5-one.
What is the SMILES notation for 2,2,4,4,6,6-hexamethyl-1H-3-benzoxocin-5-one?
The canonical SMILES for 2,2,4,4,6,6-hexamethyl-1H-3-benzoxocin-5-one is CC1(C)Cc2ccccc2C(C)(C)C(=O)C(C)(C)O1.
What is the InChIKey of 2,2,4,4,6,6-hexamethyl-1H-3-benzoxocin-5-one?
The InChIKey is UDUSOQPASJSFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-15(2)11-12-9-7-8-10-13(12)16(3,4)14(18)17(5,6)19-15/h7-10H,11H2,1-6H3.
What are the key properties of 2,2,4,4,6,6-hexamethyl-1H-3-benzoxocin-5-one?
2,2,4,4,6,6-hexamethyl-1H-3-benzoxocin-5-one has a molecular weight of 260.38 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6,6-hexamethyl-1H-3-benzoxocin-5-one is sourced from PubChem (CID 123642105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).