4,5-dihexyl-2-benzofuran-1,3-dione

C20H28O3 — CID 88821361

IUPAC4,5-dihexyl-2-benzofuran-1,3-dione
SMILESCCCCCCc1ccc2c(c1CCCCCC)C(=O)OC2=O
InChIInChI=1S/C20H28O3/c1-3-5-7-9-11-15-13-14-17-18(20(22)23-19(17)21)16(15)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyXKGGKZWFDNKVOI-UHFFFAOYSA-N
MW316.44 g/mol
LogP5.24
Rot. Bonds10

About 4,5-dihexyl-2-benzofuran-1,3-dione

4,5-dihexyl-2-benzofuran-1,3-dione (PubChem CID 88821361) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 4,5-dihexyl-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4,5-dihexyl-2-benzofuran-1,3-dione
PubChem CID88821361
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name4,5-dihexyl-2-benzofuran-1,3-dione
SMILESCCCCCCc1ccc2c(c1CCCCCC)C(=O)OC2=O
InChIInChI=1S/C20H28O3/c1-3-5-7-9-11-15-13-14-17-18(20(22)23-19(17)21)16(15)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyXKGGKZWFDNKVOI-UHFFFAOYSA-N
XLogP5.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-dihexylanthracene-9,10-dione;thiophene
CID 159808201
5-(3-iodopropyl)-4-methyl-2-benzofuran-1,3-dione
CID 121015456
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
1,2-didecylnaphthalene
CID 22410831
1,2-di(icosyl)naphthalene
CID 90782201
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
7-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 173005685
7-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 173005727
CID 162312155
CID 162312155

Frequently Asked Questions

What is the IUPAC name of 4,5-dihexyl-2-benzofuran-1,3-dione?
The IUPAC name of 4,5-dihexyl-2-benzofuran-1,3-dione (CID 88821361) is 4,5-dihexyl-2-benzofuran-1,3-dione.
What is the SMILES notation for 4,5-dihexyl-2-benzofuran-1,3-dione?
The canonical SMILES for 4,5-dihexyl-2-benzofuran-1,3-dione is CCCCCCc1ccc2c(c1CCCCCC)C(=O)OC2=O.
What is the InChIKey of 4,5-dihexyl-2-benzofuran-1,3-dione?
The InChIKey is XKGGKZWFDNKVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-3-5-7-9-11-15-13-14-17-18(20(22)23-19(17)21)16(15)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 4,5-dihexyl-2-benzofuran-1,3-dione?
4,5-dihexyl-2-benzofuran-1,3-dione has a molecular weight of 316.44 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihexyl-2-benzofuran-1,3-dione is sourced from PubChem (CID 88821361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).