5-(2,5,5-trimethylhex-2-en-3-yl)-2-benzofuran-1,3-dione

C17H20O3 — CID 89311994

IUPAC5-(2,5,5-trimethylhex-2-en-3-yl)-2-benzofuran-1,3-dione
SMILESCC(C)=C(CC(C)(C)C)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C17H20O3/c1-10(2)14(9-17(3,4)5)11-6-7-12-13(8-11)16(19)20-15(12)18/h6-8H,9H2,1-5H3
InChIKeyHWHDSYHUAMHTPC-UHFFFAOYSA-N
MW272.34 g/mol
LogP4.23
Rot. Bonds2

About 5-(2,5,5-trimethylhex-2-en-3-yl)-2-benzofuran-1,3-dione

5-(2,5,5-trimethylhex-2-en-3-yl)-2-benzofuran-1,3-dione (PubChem CID 89311994) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 5-(2,5,5-trimethylhex-2-en-3-yl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(2,5,5-trimethylhex-2-en-3-yl)-2-benzofuran-1,3-dione
PubChem CID89311994
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name5-(2,5,5-trimethylhex-2-en-3-yl)-2-benzofuran-1,3-dione
SMILESCC(C)=C(CC(C)(C)C)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C17H20O3/c1-10(2)14(9-17(3,4)5)11-6-7-12-13(8-11)16(19)20-15(12)18/h6-8H,9H2,1-5H3
InChIKeyHWHDSYHUAMHTPC-UHFFFAOYSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 54.23
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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Frequently Asked Questions

What is the IUPAC name of 5-(2,5,5-trimethylhex-2-en-3-yl)-2-benzofuran-1,3-dione?
The IUPAC name of 5-(2,5,5-trimethylhex-2-en-3-yl)-2-benzofuran-1,3-dione (CID 89311994) is 5-(2,5,5-trimethylhex-2-en-3-yl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-(2,5,5-trimethylhex-2-en-3-yl)-2-benzofuran-1,3-dione?
The canonical SMILES for 5-(2,5,5-trimethylhex-2-en-3-yl)-2-benzofuran-1,3-dione is CC(C)=C(CC(C)(C)C)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 5-(2,5,5-trimethylhex-2-en-3-yl)-2-benzofuran-1,3-dione?
The InChIKey is HWHDSYHUAMHTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-10(2)14(9-17(3,4)5)11-6-7-12-13(8-11)16(19)20-15(12)18/h6-8H,9H2,1-5H3.
What are the key properties of 5-(2,5,5-trimethylhex-2-en-3-yl)-2-benzofuran-1,3-dione?
5-(2,5,5-trimethylhex-2-en-3-yl)-2-benzofuran-1,3-dione has a molecular weight of 272.34 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5,5-trimethylhex-2-en-3-yl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 89311994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).