2-benzofuran-1,3-dione;octadecanoic acid

C26H40O5 — CID 88717434

IUPAC2-benzofuran-1,3-dione;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C18H36O2.C8H4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;9-7-5-3-1-2-4-6(5)8(10)11-7/h2-17H2,1H3,(H,19,20);1-4H
InChIKeyDCSUDZUKLZFYHY-UHFFFAOYSA-N
MW432.60 g/mol
LogP7.33
Rot. Bonds16

About 2-benzofuran-1,3-dione;octadecanoic acid

2-benzofuran-1,3-dione;octadecanoic acid (PubChem CID 88717434) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;octadecanoic acid.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;octadecanoic acid
PubChem CID88717434
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name2-benzofuran-1,3-dione;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C18H36O2.C8H4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;9-7-5-3-1-2-4-6(5)8(10)11-7/h2-17H2,1H3,(H,19,20);1-4H
InChIKeyDCSUDZUKLZFYHY-UHFFFAOYSA-N
XLogP7.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 57.33
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

2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;ethane-1,2-diol;nonanoic acid;octadecanoic acid
CID 170852145
2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid
CID 155387606
2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
CID 6442138
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
2-benzofuran-1,3-dione;2,2-bis(hydroxymethyl)propane-1,3-diol;(E)-but-2-enoic acid;(9E,12E)-octadeca-9,12-dienoic acid
CID 6441829
cobalt;octanoic acid;1,2-xylene
CID 175075701
heptanoic acid;2-phenylaniline
CID 174910764
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
bis(decanoic acid);triphenylbismuthane
CID 157172674
phenoxybenzene;tetradecanoic acid
CID 175422794
calcium;hydride;octadecanoic acid;phenol
CID 173411979

Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;octadecanoic acid?
The IUPAC name of 2-benzofuran-1,3-dione;octadecanoic acid (CID 88717434) is 2-benzofuran-1,3-dione;octadecanoic acid.
What is the SMILES notation for 2-benzofuran-1,3-dione;octadecanoic acid?
The canonical SMILES for 2-benzofuran-1,3-dione;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.O=C1OC(=O)c2ccccc21.
What is the InChIKey of 2-benzofuran-1,3-dione;octadecanoic acid?
The InChIKey is DCSUDZUKLZFYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C8H4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;9-7-5-3-1-2-4-6(5)8(10)11-7/h2-17H2,1H3,(H,19,20);1-4H.
What are the key properties of 2-benzofuran-1,3-dione;octadecanoic acid?
2-benzofuran-1,3-dione;octadecanoic acid has a molecular weight of 432.60 g/mol, XLogP of 7.33, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;octadecanoic acid is sourced from PubChem (CID 88717434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).