hexadecyl 3,4-dioxo-1,3a,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate

C25H42O5 — CID 59066871

IUPAChexadecyl 3,4-dioxo-1,3a,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CCC2COC(=O)C2C1=O
InChIInChI=1S/C25H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-24(27)21-17-16-20-19-30-25(28)22(20)23(21)26/h20-22H,2-19H2,1H3
InChIKeyYWCQQDGIYDYLTK-UHFFFAOYSA-N
MW422.61 g/mol
LogP5.78
Rot. Bonds16

About hexadecyl 3,4-dioxo-1,3a,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate

hexadecyl 3,4-dioxo-1,3a,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate (PubChem CID 59066871) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is hexadecyl 3,4-dioxo-1,3a,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Namehexadecyl 3,4-dioxo-1,3a,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate
PubChem CID59066871
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Namehexadecyl 3,4-dioxo-1,3a,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CCC2COC(=O)C2C1=O
InChIInChI=1S/C25H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-24(27)21-17-16-20-19-30-25(28)22(20)23(21)26/h20-22H,2-19H2,1H3
InChIKeyYWCQQDGIYDYLTK-UHFFFAOYSA-N
XLogP5.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.78
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'}

Analyze hexadecyl 3,4-dioxo-1,3a,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexadecyl 3,4-dioxo-1,3a,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate?
The IUPAC name of hexadecyl 3,4-dioxo-1,3a,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate (CID 59066871) is hexadecyl 3,4-dioxo-1,3a,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate.
What is the SMILES notation for hexadecyl 3,4-dioxo-1,3a,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate?
The canonical SMILES for hexadecyl 3,4-dioxo-1,3a,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate is CCCCCCCCCCCCCCCCOC(=O)C1CCC2COC(=O)C2C1=O.
What is the InChIKey of hexadecyl 3,4-dioxo-1,3a,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate?
The InChIKey is YWCQQDGIYDYLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-24(27)21-17-16-20-19-30-25(28)22(20)23(21)26/h20-22H,2-19H2,1H3.
What are the key properties of hexadecyl 3,4-dioxo-1,3a,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate?
hexadecyl 3,4-dioxo-1,3a,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate has a molecular weight of 422.61 g/mol, XLogP of 5.78, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3,4-dioxo-1,3a,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylate is sourced from PubChem (CID 59066871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).