4-(10-methylundecyl)-2-benzofuran-1,3-dione

C20H28O3 — CID 87987422

IUPAC4-(10-methylundecyl)-2-benzofuran-1,3-dione
SMILESCC(C)CCCCCCCCCc1cccc2c1C(=O)OC2=O
InChIInChI=1S/C20H28O3/c1-15(2)11-8-6-4-3-5-7-9-12-16-13-10-14-17-18(16)20(22)23-19(17)21/h10,13-15H,3-9,11-12H2,1-2H3
InChIKeyWIYCOWFHUUOKLZ-UHFFFAOYSA-N
MW316.44 g/mol
LogP5.32
Rot. Bonds10

About 4-(10-methylundecyl)-2-benzofuran-1,3-dione

4-(10-methylundecyl)-2-benzofuran-1,3-dione (PubChem CID 87987422) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 4-(10-methylundecyl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-(10-methylundecyl)-2-benzofuran-1,3-dione
PubChem CID87987422
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name4-(10-methylundecyl)-2-benzofuran-1,3-dione
SMILESCC(C)CCCCCCCCCc1cccc2c1C(=O)OC2=O
InChIInChI=1S/C20H28O3/c1-15(2)11-8-6-4-3-5-7-9-12-16-13-10-14-17-18(16)20(22)23-19(17)21/h10,13-15H,3-9,11-12H2,1-2H3
InChIKeyWIYCOWFHUUOKLZ-UHFFFAOYSA-N
XLogP5.32
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 ≤ 55.32
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

2,6-bis(6-methylheptyl)phenol
CID 14252215
carbonic acid;1-(6-methylheptyl)-2-phenylbenzene
CID 159621881
zinc bis(2-carboxy-6-(8-methylnonyl)phenolate)
CID 67892573
4,5-dihexyl-2-benzofuran-1,3-dione
CID 88821361
1-tert-butyl-2-[2-(6-methylheptyl)phenyl]benzene
CID 54002982
4-heptan-2-yloxy-2-benzofuran-1,3-dione
CID 139672171
3-(11-methyldodecyl)phthalic acid
CID 69475876
2-(10-methylundecyl)benzenesulfonic acid
CID 14767697
1-decylanthracene-9,10-dione
CID 139845419
1-dodecylanthracene-9,10-dione
CID 67664417
2-(6-methylheptyl)benzoic acid
CID 23133407
5-(10-methylundecyl)-2-(2-nonylphenyl)pyrimidine
CID 139601653

Frequently Asked Questions

What is the IUPAC name of 4-(10-methylundecyl)-2-benzofuran-1,3-dione?
The IUPAC name of 4-(10-methylundecyl)-2-benzofuran-1,3-dione (CID 87987422) is 4-(10-methylundecyl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-(10-methylundecyl)-2-benzofuran-1,3-dione?
The canonical SMILES for 4-(10-methylundecyl)-2-benzofuran-1,3-dione is CC(C)CCCCCCCCCc1cccc2c1C(=O)OC2=O.
What is the InChIKey of 4-(10-methylundecyl)-2-benzofuran-1,3-dione?
The InChIKey is WIYCOWFHUUOKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-15(2)11-8-6-4-3-5-7-9-12-16-13-10-14-17-18(16)20(22)23-19(17)21/h10,13-15H,3-9,11-12H2,1-2H3.
What are the key properties of 4-(10-methylundecyl)-2-benzofuran-1,3-dione?
4-(10-methylundecyl)-2-benzofuran-1,3-dione has a molecular weight of 316.44 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-methylundecyl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 87987422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).