6-methyl-4-propan-2-yl-2-benzofuran-1,3-dione

C12H12O3 — CID 121012385

IUPAC6-methyl-4-propan-2-yl-2-benzofuran-1,3-dione
SMILESCc1cc2c(c(C(C)C)c1)C(=O)OC2=O
InChIInChI=1S/C12H12O3/c1-6(2)8-4-7(3)5-9-10(8)12(14)15-11(9)13/h4-6H,1-3H3
InChIKeyKUYGMKWVTOMKNU-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.43
Rot. Bonds1

About 6-methyl-4-propan-2-yl-2-benzofuran-1,3-dione

6-methyl-4-propan-2-yl-2-benzofuran-1,3-dione (PubChem CID 121012385) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 6-methyl-4-propan-2-yl-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name6-methyl-4-propan-2-yl-2-benzofuran-1,3-dione
PubChem CID121012385
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name6-methyl-4-propan-2-yl-2-benzofuran-1,3-dione
SMILESCc1cc2c(c(C(C)C)c1)C(=O)OC2=O
InChIInChI=1S/C12H12O3/c1-6(2)8-4-7(3)5-9-10(8)12(14)15-11(9)13/h4-6H,1-3H3
InChIKeyKUYGMKWVTOMKNU-UHFFFAOYSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-propan-2-yl-3-sulfanylidene-2-benzofuran-1-one
CID 139672267
2-(3,5-dimethylphenyl)-1,3,5-tri(propan-2-yl)benzene
CID 123164700
bromomethane;5,13,21-trimethyl-8,16,24-tri(propan-2-yl)-2,10,18-trioxatetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaene-3,11,19-trione
CID 131720578
2-amino-6-methyl-8-propan-2-yl-2,3-dihydro-1H-quinazolin-4-one
CID 166057446
2-[4-methyl-2,6-di(propan-2-yl)phenyl]acetic acid
CID 137459361
4-methyl-1-(4-methyl-2-propan-2-ylphenyl)-2-propan-2-ylbenzene
CID 20697925
6-methyl-8-methylidene-3,1-benzoxazine-2,4-dione
CID 71302883
4,6-dihydroxy-2-benzofuran-1,3-dione
CID 102318969
4,5,6-trimethyl-7-propan-2-yl-2-benzofuran-1,3-dione
CID 91228126
N,4-dimethyl-2,6-di(propan-2-yl)aniline
CID 154688627
6-tert-butyl-4-fluoro-2-benzofuran-1,3-dione
CID 122488293
6-tert-butyl-4-chloro-2-benzofuran-1,3-dione
CID 122488287

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-propan-2-yl-2-benzofuran-1,3-dione?
The IUPAC name of 6-methyl-4-propan-2-yl-2-benzofuran-1,3-dione (CID 121012385) is 6-methyl-4-propan-2-yl-2-benzofuran-1,3-dione.
What is the SMILES notation for 6-methyl-4-propan-2-yl-2-benzofuran-1,3-dione?
The canonical SMILES for 6-methyl-4-propan-2-yl-2-benzofuran-1,3-dione is Cc1cc2c(c(C(C)C)c1)C(=O)OC2=O.
What is the InChIKey of 6-methyl-4-propan-2-yl-2-benzofuran-1,3-dione?
The InChIKey is KUYGMKWVTOMKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-6(2)8-4-7(3)5-9-10(8)12(14)15-11(9)13/h4-6H,1-3H3.
What are the key properties of 6-methyl-4-propan-2-yl-2-benzofuran-1,3-dione?
6-methyl-4-propan-2-yl-2-benzofuran-1,3-dione has a molecular weight of 204.22 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-propan-2-yl-2-benzofuran-1,3-dione is sourced from PubChem (CID 121012385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).