7-hexadecan-2-yl-3-hydroxy-5-methyl-3H-1-benzofuran-2-one

C25H40O3 — CID 19969136

IUPAC7-hexadecan-2-yl-3-hydroxy-5-methyl-3H-1-benzofuran-2-one
SMILESCCCCCCCCCCCCCCC(C)c1cc(C)cc2c1OC(=O)C2O
InChIInChI=1S/C25H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(3)21-17-19(2)18-22-23(26)25(27)28-24(21)22/h17-18,20,23,26H,4-16H2,1-3H3
InChIKeyGACWIUUADMLWHO-UHFFFAOYSA-N
MW388.59 g/mol
LogP7.14
Rot. Bonds14

About 7-hexadecan-2-yl-3-hydroxy-5-methyl-3H-1-benzofuran-2-one

7-hexadecan-2-yl-3-hydroxy-5-methyl-3H-1-benzofuran-2-one (PubChem CID 19969136) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is 7-hexadecan-2-yl-3-hydroxy-5-methyl-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name7-hexadecan-2-yl-3-hydroxy-5-methyl-3H-1-benzofuran-2-one
PubChem CID19969136
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name7-hexadecan-2-yl-3-hydroxy-5-methyl-3H-1-benzofuran-2-one
SMILESCCCCCCCCCCCCCCC(C)c1cc(C)cc2c1OC(=O)C2O
InChIInChI=1S/C25H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(3)21-17-19(2)18-22-23(26)25(27)28-24(21)22/h17-18,20,23,26H,4-16H2,1-3H3
InChIKeyGACWIUUADMLWHO-UHFFFAOYSA-N
XLogP7.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hexadecan-2-yl-3-hydroxy-5-methyl-3H-1-benzofuran-2-one?
The IUPAC name of 7-hexadecan-2-yl-3-hydroxy-5-methyl-3H-1-benzofuran-2-one (CID 19969136) is 7-hexadecan-2-yl-3-hydroxy-5-methyl-3H-1-benzofuran-2-one.
What is the SMILES notation for 7-hexadecan-2-yl-3-hydroxy-5-methyl-3H-1-benzofuran-2-one?
The canonical SMILES for 7-hexadecan-2-yl-3-hydroxy-5-methyl-3H-1-benzofuran-2-one is CCCCCCCCCCCCCCC(C)c1cc(C)cc2c1OC(=O)C2O.
What is the InChIKey of 7-hexadecan-2-yl-3-hydroxy-5-methyl-3H-1-benzofuran-2-one?
The InChIKey is GACWIUUADMLWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(3)21-17-19(2)18-22-23(26)25(27)28-24(21)22/h17-18,20,23,26H,4-16H2,1-3H3.
What are the key properties of 7-hexadecan-2-yl-3-hydroxy-5-methyl-3H-1-benzofuran-2-one?
7-hexadecan-2-yl-3-hydroxy-5-methyl-3H-1-benzofuran-2-one has a molecular weight of 388.59 g/mol, XLogP of 7.14, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexadecan-2-yl-3-hydroxy-5-methyl-3H-1-benzofuran-2-one is sourced from PubChem (CID 19969136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).