4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C14H18O3 — CID 4075215

IUPAC4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC(C)=CC1C=C(C)C(C)C2C(=O)OC(=O)C12
InChIInChI=1S/C14H18O3/c1-7(2)5-10-6-8(3)9(4)11-12(10)14(16)17-13(11)15/h5-6,9-12H,1-4H3
InChIKeyWGCKYCGUJYPRCV-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.48
Rot. Bonds1

About 4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 4075215) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID4075215
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC(C)=CC1C=C(C)C(C)C2C(=O)OC(=O)C12
InChIInChI=1S/C14H18O3/c1-7(2)5-10-6-8(3)9(4)11-12(10)14(16)17-13(11)15/h5-6,9-12H,1-4H3
InChIKeyWGCKYCGUJYPRCV-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione with MolForge

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Related Compounds

Tetrahydrophthalic anhydride
CID 6810
Tetrahydrophthalic anhydride, cis-
CID 98495
Methyltetrahydrophthalic anhydride
CID 198243
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl-
CID 95332
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-
CID 98496
2,5-Furandione, dihydro-3-(tetrapropenyl)-
CID 6438029
4,5-Dimethyl-4-cyclohexene-1,2-dicarboxylic anhydride
CID 226297
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-(4-methyl-3-penten-1-yl)-
CID 122486
1-Methyl-1-(4-methylcyclohex-3-enyl)ethyl valerate
CID 85741
4-Methyltetrahydrophthalic anhydride, cis-
CID 11953727
5-(2,5-Dioxotetrahydrofuryl)-3-methyl-3-cyclohexene-1,2-dicarboxylic anhydride
CID 175380
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-4-(3-methyl-2-buten-1-yl)-
CID 85572

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 4075215) is 4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is CC(C)=CC1C=C(C)C(C)C2C(=O)OC(=O)C12.
What is the InChIKey of 4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is WGCKYCGUJYPRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-7(2)5-10-6-8(3)9(4)11-12(10)14(16)17-13(11)15/h5-6,9-12H,1-4H3.
What are the key properties of 4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 234.29 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 4075215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).