6-methyl-4-(2-methylbut-2-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C14H18O3 — CID 54374520

IUPAC6-methyl-4-(2-methylbut-2-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC=C(C)CC1C=C(C)CC2C(=O)OC(=O)C12
InChIInChI=1S/C14H18O3/c1-4-8(2)5-10-6-9(3)7-11-12(10)14(16)17-13(11)15/h4,6,10-12H,5,7H2,1-3H3
InChIKeyUVOAWVWNMXREMV-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.62
Rot. Bonds2

About 6-methyl-4-(2-methylbut-2-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

6-methyl-4-(2-methylbut-2-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 54374520) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 6-methyl-4-(2-methylbut-2-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name6-methyl-4-(2-methylbut-2-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID54374520
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name6-methyl-4-(2-methylbut-2-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESCC=C(C)CC1C=C(C)CC2C(=O)OC(=O)C12
InChIInChI=1S/C14H18O3/c1-4-8(2)5-10-6-9(3)7-11-12(10)14(16)17-13(11)15/h4,6,10-12H,5,7H2,1-3H3
InChIKeyUVOAWVWNMXREMV-UHFFFAOYSA-N
XLogP2.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(2-methylbut-2-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 6-methyl-4-(2-methylbut-2-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 54374520) is 6-methyl-4-(2-methylbut-2-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 6-methyl-4-(2-methylbut-2-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 6-methyl-4-(2-methylbut-2-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is CC=C(C)CC1C=C(C)CC2C(=O)OC(=O)C12.
What is the InChIKey of 6-methyl-4-(2-methylbut-2-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is UVOAWVWNMXREMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-8(2)5-10-6-9(3)7-11-12(10)14(16)17-13(11)15/h4,6,10-12H,5,7H2,1-3H3.
What are the key properties of 6-methyl-4-(2-methylbut-2-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
6-methyl-4-(2-methylbut-2-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 234.29 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(2-methylbut-2-enyl)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 54374520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).