2-benzofuran-1,3-dione;[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropyl] benzoate

C38H54O9 — CID 6455693

IUPAC2-benzofuran-1,3-dione;[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropyl] benzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)c1ccccc1.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C30H50O6.C8H4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28(33)35-25-30(23-31,24-32)26-36-29(34)27-20-17-16-18-21-27;9-7-5-3-1-2-4-6(5)8(10)11-7/h16-18,20-21,31-32H,2-15,19,22-26H2,1H3;1-4H
InChIKeyWYKWCJDBHARCPZ-UHFFFAOYSA-N
MW654.84 g/mol
LogP7.62
Rot. Bonds23

About 2-benzofuran-1,3-dione;[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropyl] benzoate

2-benzofuran-1,3-dione;[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropyl] benzoate (PubChem CID 6455693) has the molecular formula C38H54O9 and a molecular weight of 654.84 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropyl] benzoate.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropyl] benzoate
PubChem CID6455693
Molecular FormulaC38H54O9
Molecular Weight654.84 g/mol
Exact Mass654.38
IUPAC Name2-benzofuran-1,3-dione;[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropyl] benzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)c1ccccc1.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C30H50O6.C8H4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28(33)35-25-30(23-31,24-32)26-36-29(34)27-20-17-16-18-21-27;9-7-5-3-1-2-4-6(5)8(10)11-7/h16-18,20-21,31-32H,2-15,19,22-26H2,1H3;1-4H
InChIKeyWYKWCJDBHARCPZ-UHFFFAOYSA-N
XLogP7.62
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.84
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropyl] benzoate?
The IUPAC name of 2-benzofuran-1,3-dione;[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropyl] benzoate (CID 6455693) is 2-benzofuran-1,3-dione;[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropyl] benzoate.
What is the SMILES notation for 2-benzofuran-1,3-dione;[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropyl] benzoate?
The canonical SMILES for 2-benzofuran-1,3-dione;[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropyl] benzoate is CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)c1ccccc1.O=C1OC(=O)c2ccccc21.
What is the InChIKey of 2-benzofuran-1,3-dione;[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropyl] benzoate?
The InChIKey is WYKWCJDBHARCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O6.C8H4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28(33)35-25-30(23-31,24-32)26-36-29(34)27-20-17-16-18-21-27;9-7-5-3-1-2-4-6(5)8(10)11-7/h16-18,20-21,31-32H,2-15,19,22-26H2,1H3;1-4H.
What are the key properties of 2-benzofuran-1,3-dione;[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropyl] benzoate?
2-benzofuran-1,3-dione;[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropyl] benzoate has a molecular weight of 654.84 g/mol, XLogP of 7.62, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;[2,2-bis(hydroxymethyl)-3-octadecanoyloxypropyl] benzoate is sourced from PubChem (CID 6455693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).