5,7-ditert-butyl-3,3-dimethyl-1-benzofuran-2-one

C18H26O2 — CID 22901866

IUPAC5,7-ditert-butyl-3,3-dimethyl-1-benzofuran-2-one
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(C)(C)C(=O)O2
InChIInChI=1S/C18H26O2/c1-16(2,3)11-9-12(17(4,5)6)14-13(10-11)18(7,8)15(19)20-14/h9-10H,1-8H3
InChIKeyNEEFZGCWSFWXQZ-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.48
Rot. Bonds

About 5,7-ditert-butyl-3,3-dimethyl-1-benzofuran-2-one

5,7-ditert-butyl-3,3-dimethyl-1-benzofuran-2-one (PubChem CID 22901866) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 5,7-ditert-butyl-3,3-dimethyl-1-benzofuran-2-one.

Molecular Properties

Compound Name5,7-ditert-butyl-3,3-dimethyl-1-benzofuran-2-one
PubChem CID22901866
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name5,7-ditert-butyl-3,3-dimethyl-1-benzofuran-2-one
SMILESCC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(C)(C)C(=O)O2
InChIInChI=1S/C18H26O2/c1-16(2,3)11-9-12(17(4,5)6)14-13(10-11)18(7,8)15(19)20-14/h9-10H,1-8H3
InChIKeyNEEFZGCWSFWXQZ-UHFFFAOYSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2(3H)-Benzofuranone
CID 68382
3,6-Dimethyl-2(3H)-benzofuranone
CID 9793908
p-Tolyl laurate
CID 61434
(R,S)-5,7-di-tert-butyl-3-hydroxy-3-trifluoromethyl-3H-benzofuran-2-one
CID 4332683
2H-1-Benzopyran-2-one, 8-(1,1-dimethylethyl)-4,6-dimethyl-
CID 28818
Acetoxytetramethylbutylphenyl tetramethylbutylbenzofuranone
CID 154218
Furofenac
CID 42091
3-Phenyl-2-benzofuranone
CID 226652
4-(2,4-Bis(tert-pentyl)phenoxy)butyric acid
CID 170898
2-(4-Ethoxyphenyl)-2-methylpropanoic acid
CID 11218028
4-[2-(3,3-Dimethyl-2,3-dihydro-benzofuran-5-yl)-propenyl]-benzoic acid methyl ester
CID 13833726
methyl 2-(2,2-dimethyl-2H-chromen-6-yl)acetate
CID 46918460

Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-3,3-dimethyl-1-benzofuran-2-one?
The IUPAC name of 5,7-ditert-butyl-3,3-dimethyl-1-benzofuran-2-one (CID 22901866) is 5,7-ditert-butyl-3,3-dimethyl-1-benzofuran-2-one.
What is the SMILES notation for 5,7-ditert-butyl-3,3-dimethyl-1-benzofuran-2-one?
The canonical SMILES for 5,7-ditert-butyl-3,3-dimethyl-1-benzofuran-2-one is CC(C)(C)c1cc(C(C)(C)C)c2c(c1)C(C)(C)C(=O)O2.
What is the InChIKey of 5,7-ditert-butyl-3,3-dimethyl-1-benzofuran-2-one?
The InChIKey is NEEFZGCWSFWXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-16(2,3)11-9-12(17(4,5)6)14-13(10-11)18(7,8)15(19)20-14/h9-10H,1-8H3.
What are the key properties of 5,7-ditert-butyl-3,3-dimethyl-1-benzofuran-2-one?
5,7-ditert-butyl-3,3-dimethyl-1-benzofuran-2-one has a molecular weight of 274.40 g/mol, XLogP of 4.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-3,3-dimethyl-1-benzofuran-2-one is sourced from PubChem (CID 22901866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).