7,7-dimethyl-4,6-dihydro-3H-2-benzofuran-1,5-dione

C10H12O3 — CID 91303882

IUPAC7,7-dimethyl-4,6-dihydro-3H-2-benzofuran-1,5-dione
SMILESCC1(C)CC(=O)CC2=C1C(=O)OC2
InChIInChI=1S/C10H12O3/c1-10(2)4-7(11)3-6-5-13-9(12)8(6)10/h3-5H2,1-2H3
InChIKeyAWSVSNOTHQHYMF-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.23
Rot. Bonds

About 7,7-dimethyl-4,6-dihydro-3H-2-benzofuran-1,5-dione

7,7-dimethyl-4,6-dihydro-3H-2-benzofuran-1,5-dione (PubChem CID 91303882) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 7,7-dimethyl-4,6-dihydro-3H-2-benzofuran-1,5-dione.

Molecular Properties

Compound Name7,7-dimethyl-4,6-dihydro-3H-2-benzofuran-1,5-dione
PubChem CID91303882
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name7,7-dimethyl-4,6-dihydro-3H-2-benzofuran-1,5-dione
SMILESCC1(C)CC(=O)CC2=C1C(=O)OC2
InChIInChI=1S/C10H12O3/c1-10(2)4-7(11)3-6-5-13-9(12)8(6)10/h3-5H2,1-2H3
InChIKeyAWSVSNOTHQHYMF-UHFFFAOYSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7,7-dimethyl-4,6-dihydro-3H-2-benzofuran-1,5-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
CID 73354982
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 175173
5a,9a-Dimethyl-1,4,5,6,8,9-hexahydrobenzo[e][2]benzofuran-3,7-dione
CID 162872887
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, ethyl ester
CID 586472
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-3-oxo-, methyl ester
CID 11052554
2,4,4-Trimethyl-3-acetoxymethylcyclohex-2-en-1-one
CID 14286544
1-(2,6,6-Trimethyl-3-oxocyclohexen-1-yl)ethyl acetate
CID 14676449
Ethyl 7-methylspiro[4.5]dec-6-ene-6-carboxylate
CID 68724788
1-Cyclopentene-1-carboxylic acid, 2-methyl-3-oxo-4-pentyl-, ethyl ester
CID 9991799
7a-methyl-4-tributylstannyl-6,7-dihydro-3H-2-benzofuran-1,5-dione
CID 11453843
7-Oxospiro[2.5]oct-4-ene-4,5-dicarboxylic acid dimethyl ester
CID 129855474
Ethyl 7a-methyl-1,5-dioxo-2,3,6,7-tetrahydroindene-4-carboxylate
CID 135038857

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4,6-dihydro-3H-2-benzofuran-1,5-dione?
The IUPAC name of 7,7-dimethyl-4,6-dihydro-3H-2-benzofuran-1,5-dione (CID 91303882) is 7,7-dimethyl-4,6-dihydro-3H-2-benzofuran-1,5-dione.
What is the SMILES notation for 7,7-dimethyl-4,6-dihydro-3H-2-benzofuran-1,5-dione?
The canonical SMILES for 7,7-dimethyl-4,6-dihydro-3H-2-benzofuran-1,5-dione is CC1(C)CC(=O)CC2=C1C(=O)OC2.
What is the InChIKey of 7,7-dimethyl-4,6-dihydro-3H-2-benzofuran-1,5-dione?
The InChIKey is AWSVSNOTHQHYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-10(2)4-7(11)3-6-5-13-9(12)8(6)10/h3-5H2,1-2H3.
What are the key properties of 7,7-dimethyl-4,6-dihydro-3H-2-benzofuran-1,5-dione?
7,7-dimethyl-4,6-dihydro-3H-2-benzofuran-1,5-dione has a molecular weight of 180.20 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4,6-dihydro-3H-2-benzofuran-1,5-dione is sourced from PubChem (CID 91303882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).