6-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid

C27H40O5 — CID 54155638

IUPAC6-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCc1cc2c(cc1C(=O)O)C(=O)OC2=O
InChIInChI=1S/C27H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-23-24(20-22(21)25(28)29)27(31)32-26(23)30/h19-20H,2-18H2,1H3,(H,28,29)
InChIKeyOKVPYBRAXLIOCJ-UHFFFAOYSA-N
MW444.61 g/mol
LogP7.50
Rot. Bonds18

About 6-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid

6-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid (PubChem CID 54155638) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is 6-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name6-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid
PubChem CID54155638
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name6-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCc1cc2c(cc1C(=O)O)C(=O)OC2=O
InChIInChI=1S/C27H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-23-24(20-22(21)25(28)29)27(31)32-26(23)30/h19-20H,2-18H2,1H3,(H,28,29)
InChIKeyOKVPYBRAXLIOCJ-UHFFFAOYSA-N
XLogP7.50
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 57.50
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

6-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 54131942
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
7-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 173005727
7-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 173005685
lithium;hydride;2,4,5-tributylbenzoic acid
CID 173424701
2-heptadecylterephthalic acid
CID 19597057
3,5-dioctadecylnaphthalene-2-carboxylic acid
CID 142668924
4-hydroxy-2-octadecylbenzoic acid
CID 23112599
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
4-methyl-2-tetradecylbenzoic acid
CID 174671102
2-hexyl-4-methylbenzoic acid
CID 67543918
4,6-dihexylbenzene-1,3-dicarboxamide
CID 140600774

Frequently Asked Questions

What is the IUPAC name of 6-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid?
The IUPAC name of 6-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid (CID 54155638) is 6-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid.
What is the SMILES notation for 6-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid?
The canonical SMILES for 6-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid is CCCCCCCCCCCCCCCCCCc1cc2c(cc1C(=O)O)C(=O)OC2=O.
What is the InChIKey of 6-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid?
The InChIKey is OKVPYBRAXLIOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-23-24(20-22(21)25(28)29)27(31)32-26(23)30/h19-20H,2-18H2,1H3,(H,28,29).
What are the key properties of 6-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid?
6-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid has a molecular weight of 444.61 g/mol, XLogP of 7.50, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid is sourced from PubChem (CID 54155638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).