7-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid

C25H36O5 — CID 173005685

IUPAC7-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid
SMILESCCCCCCCCCCCCCCCCc1cc(C(=O)O)cc2c1C(=O)OC2=O
InChIInChI=1S/C25H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(23(26)27)18-21-22(19)25(29)30-24(21)28/h17-18H,2-16H2,1H3,(H,26,27)
InChIKeyBCPABRLPWFYYHL-UHFFFAOYSA-N
MW416.56 g/mol
LogP6.72
Rot. Bonds16

About 7-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid

7-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid (PubChem CID 173005685) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is 7-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name7-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid
PubChem CID173005685
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name7-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid
SMILESCCCCCCCCCCCCCCCCc1cc(C(=O)O)cc2c1C(=O)OC2=O
InChIInChI=1S/C25H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(23(26)27)18-21-22(19)25(29)30-24(21)28/h17-18H,2-16H2,1H3,(H,26,27)
InChIKeyBCPABRLPWFYYHL-UHFFFAOYSA-N
XLogP6.72
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

7-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 173005727
6-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 54155638
6-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 54131942
methanol;3,4,5-trihexylbenzoic acid
CID 18509998
3,4-didodecylbenzoic acid
CID 71073316
3-dodecyl-4-phenylbenzoic acid
CID 19933758
2-heptadecylterephthalic acid
CID 19597057
4,5-dihexyl-2-benzofuran-1,3-dione
CID 88821361
3,5-dihexylbenzoic acid
CID 141246135
sodium 4-carboxy-2-dodecylphenolate
CID 101311252
3-decyl-4,5-bis(octoxycarbonyl)benzoic acid
CID 121392554
3-hexadecyl-1H-indole-6-carboxylic acid
CID 12797258

Frequently Asked Questions

What is the IUPAC name of 7-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid?
The IUPAC name of 7-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid (CID 173005685) is 7-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid.
What is the SMILES notation for 7-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid?
The canonical SMILES for 7-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid is CCCCCCCCCCCCCCCCc1cc(C(=O)O)cc2c1C(=O)OC2=O.
What is the InChIKey of 7-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid?
The InChIKey is BCPABRLPWFYYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(23(26)27)18-21-22(19)25(29)30-24(21)28/h17-18H,2-16H2,1H3,(H,26,27).
What are the key properties of 7-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid?
7-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid has a molecular weight of 416.56 g/mol, XLogP of 6.72, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid is sourced from PubChem (CID 173005685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).