3,3-dimethyl-1-benzofuran-2-one

C10H10O2 — CID 595620

IUPAC3,3-dimethyl-1-benzofuran-2-one
SMILESCC1(C)C(=O)Oc2ccccc21
InChIInChI=1S/C10H10O2/c1-10(2)7-5-3-4-6-8(7)12-9(10)11/h3-6H,1-2H3
InChIKeyNETNPVWFZRPOFL-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.88
Rot. Bonds

About 3,3-dimethyl-1-benzofuran-2-one

3,3-dimethyl-1-benzofuran-2-one (PubChem CID 595620) has the molecular formula C10H10O2 and a molecular weight of 162.19 g/mol. Its IUPAC name is 3,3-dimethyl-1-benzofuran-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-benzofuran-2-one
PubChem CID595620
Molecular FormulaC10H10O2
Molecular Weight162.19 g/mol
Exact Mass162.07
IUPAC Name3,3-dimethyl-1-benzofuran-2-one
SMILESCC1(C)C(=O)Oc2ccccc21
InChIInChI=1S/C10H10O2/c1-10(2)7-5-3-4-6-8(7)12-9(10)11/h3-6H,1-2H3
InChIKeyNETNPVWFZRPOFL-UHFFFAOYSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.88
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

Dihydrocoumarin
CID 660
4-(p-ACETOXYPHENYL)-2-BUTANONE
CID 19137
o-Cresyl acetate
CID 10778
p-Cresyl octanoate
CID 43046
p-CRESYL PHENYLACETATE
CID 60997
2(3H)-Benzofuranone
CID 68382
o-TOLYL ISOBUTYRATE
CID 61954
3,6-Dimethyl-2(3H)-benzofuranone
CID 9793908
p-Tolyl laurate
CID 61434
3-Tolyl phenylacetate
CID 67146
2-Methoxyphenylacetic acid
CID 7134
Ethofumesate-2-keto
CID 590774

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-benzofuran-2-one?
The IUPAC name of 3,3-dimethyl-1-benzofuran-2-one (CID 595620) is 3,3-dimethyl-1-benzofuran-2-one.
What is the SMILES notation for 3,3-dimethyl-1-benzofuran-2-one?
The canonical SMILES for 3,3-dimethyl-1-benzofuran-2-one is CC1(C)C(=O)Oc2ccccc21.
What is the InChIKey of 3,3-dimethyl-1-benzofuran-2-one?
The InChIKey is NETNPVWFZRPOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2/c1-10(2)7-5-3-4-6-8(7)12-9(10)11/h3-6H,1-2H3.
What are the key properties of 3,3-dimethyl-1-benzofuran-2-one?
3,3-dimethyl-1-benzofuran-2-one has a molecular weight of 162.19 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-benzofuran-2-one is sourced from PubChem (CID 595620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).