hexadecyl 1,3-dioxo-2-benzofuran-4-carboxylate

C25H36O5 — CID 139645705

IUPAChexadecyl 1,3-dioxo-2-benzofuran-4-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cccc2c1C(=O)OC2=O
InChIInChI=1S/C25H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-29-23(26)20-17-16-18-21-22(20)25(28)30-24(21)27/h16-18H,2-15,19H2,1H3
InChIKeyUFZOSFRULNQZPM-UHFFFAOYSA-N
MW416.56 g/mol
LogP6.64
Rot. Bonds16

About hexadecyl 1,3-dioxo-2-benzofuran-4-carboxylate

hexadecyl 1,3-dioxo-2-benzofuran-4-carboxylate (PubChem CID 139645705) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is hexadecyl 1,3-dioxo-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Namehexadecyl 1,3-dioxo-2-benzofuran-4-carboxylate
PubChem CID139645705
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Namehexadecyl 1,3-dioxo-2-benzofuran-4-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cccc2c1C(=O)OC2=O
InChIInChI=1S/C25H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-29-23(26)20-17-16-18-21-22(20)25(28)30-24(21)27/h16-18H,2-15,19H2,1H3
InChIKeyUFZOSFRULNQZPM-UHFFFAOYSA-N
XLogP6.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
CID 172705473
CID 172705473

Frequently Asked Questions

What is the IUPAC name of hexadecyl 1,3-dioxo-2-benzofuran-4-carboxylate?
The IUPAC name of hexadecyl 1,3-dioxo-2-benzofuran-4-carboxylate (CID 139645705) is hexadecyl 1,3-dioxo-2-benzofuran-4-carboxylate.
What is the SMILES notation for hexadecyl 1,3-dioxo-2-benzofuran-4-carboxylate?
The canonical SMILES for hexadecyl 1,3-dioxo-2-benzofuran-4-carboxylate is CCCCCCCCCCCCCCCCOC(=O)c1cccc2c1C(=O)OC2=O.
What is the InChIKey of hexadecyl 1,3-dioxo-2-benzofuran-4-carboxylate?
The InChIKey is UFZOSFRULNQZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-29-23(26)20-17-16-18-21-22(20)25(28)30-24(21)27/h16-18H,2-15,19H2,1H3.
What are the key properties of hexadecyl 1,3-dioxo-2-benzofuran-4-carboxylate?
hexadecyl 1,3-dioxo-2-benzofuran-4-carboxylate has a molecular weight of 416.56 g/mol, XLogP of 6.64, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 1,3-dioxo-2-benzofuran-4-carboxylate is sourced from PubChem (CID 139645705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).