4-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione

C9H10O3 — CID 54116534

IUPAC4-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1CCC=C2C(=O)OC(=O)C21
InChIInChI=1S/C9H10O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h4-5,7H,2-3H2,1H3
InChIKeyNKSHSSKEXJLVHV-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.04
Rot. Bonds

About 4-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione

4-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 54116534) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
PubChem CID54116534
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione
SMILESCC1CCC=C2C(=O)OC(=O)C21
InChIInChI=1S/C9H10O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h4-5,7H,2-3H2,1H3
InChIKeyNKSHSSKEXJLVHV-UHFFFAOYSA-N
XLogP1.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.04
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

Tetrahydromethylphthalic anhydride
CID 3033842
2(3H)-Benzofuranone, 3a,4,5,7a-tetrahydro-3,6-dimethyl-
CID 6427076
Wine lactone
CID 10820954
Sedanolide
CID 5018391
Neocnidilide
CID 3083857
Dendocarbin H
CID 10922891
Wine lactone, (3S, 3aR, 7aR)
CID 10511262
(3Z)-3-butylidene-3a,4,5,6-tetrahydro-2-benzofuran-1-one
CID 91747285
Sedanolide, (3S,3aS)-
CID 12315453
3-(2-Methylpropyl)-3a,4,5,6-tetrahydro-2-benzofuran-1(3h)-one
CID 111213
(1S,7R,8S,12S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one
CID 10376656
3a,4,5,6-Tetrahydro-2-benzofuran-1,3-dione
CID 13321638

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 4-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione (CID 54116534) is 4-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 4-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione is CC1CCC=C2C(=O)OC(=O)C21.
What is the InChIKey of 4-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is NKSHSSKEXJLVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h4-5,7H,2-3H2,1H3.
What are the key properties of 4-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione?
4-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 166.18 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3a,4,5,6-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 54116534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).