4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-diene-2,11-dione

C26H40O4 — CID 74333767

IUPAC4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-diene-2,11-dione
SMILESCCCCCCCCCCCCCC1CC(=O)CC2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C26H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-20-23(28)21-26(29-24)19-18-25(30-26)16-14-22(27)15-17-25/h14-17,24H,2-13,18-21H2,1H3
InChIKeyVEJOGRTUHYXNOZ-UHFFFAOYSA-N
MW416.60 g/mol
LogP6.38
Rot. Bonds12

About 4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-diene-2,11-dione

4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-diene-2,11-dione (PubChem CID 74333767) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is 4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-diene-2,11-dione.

Molecular Properties

Compound Name4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-diene-2,11-dione
PubChem CID74333767
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-diene-2,11-dione
SMILESCCCCCCCCCCCCCC1CC(=O)CC2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C26H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-20-23(28)21-26(29-24)19-18-25(30-26)16-14-22(27)15-17-25/h14-17,24H,2-13,18-21H2,1H3
InChIKeyVEJOGRTUHYXNOZ-UHFFFAOYSA-N
XLogP6.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-diene-2,11-dione?
The IUPAC name of 4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-diene-2,11-dione (CID 74333767) is 4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-diene-2,11-dione.
What is the SMILES notation for 4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-diene-2,11-dione?
The canonical SMILES for 4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-diene-2,11-dione is CCCCCCCCCCCCCC1CC(=O)CC2(CCC3(C=CC(=O)C=C3)O2)O1.
What is the InChIKey of 4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-diene-2,11-dione?
The InChIKey is VEJOGRTUHYXNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-20-23(28)21-26(29-24)19-18-25(30-26)16-14-22(27)15-17-25/h14-17,24H,2-13,18-21H2,1H3.
What are the key properties of 4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-diene-2,11-dione?
4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-diene-2,11-dione has a molecular weight of 416.60 g/mol, XLogP of 6.38, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-diene-2,11-dione is sourced from PubChem (CID 74333767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).