(10Z,23E)-13,26-dihexyl-1,14-dioxacyclohexacosa-10,23-diene-2,15-dione

C36H64O4 — CID 177457113

IUPAC(10Z,23E)-13,26-dihexyl-1,14-dioxacyclohexacosa-10,23-diene-2,15-dione
SMILESCCCCCCC1C/C=C\CCCCCCCC(=O)OC(CCCCCC)C/C=C/CCCCCCCC(=O)O1
InChIInChI=1S/C36H64O4/c1-3-5-7-21-27-33-29-23-17-13-9-11-16-20-26-32-36(38)40-34(28-22-8-6-4-2)30-24-18-14-10-12-15-19-25-31-35(37)39-33/h17-18,23-24,33-34H,3-16,19-22,25-32H2,1-2H3/b23-17-,24-18+
InChIKeyAJOIUGLGUYENTE-QFFDILLMSA-N
MW560.90 g/mol
LogP11.12
Rot. Bonds10

About (10Z,23E)-13,26-dihexyl-1,14-dioxacyclohexacosa-10,23-diene-2,15-dione

(10Z,23E)-13,26-dihexyl-1,14-dioxacyclohexacosa-10,23-diene-2,15-dione (PubChem CID 177457113) has the molecular formula C36H64O4 and a molecular weight of 560.90 g/mol. Its IUPAC name is (10Z,23E)-13,26-dihexyl-1,14-dioxacyclohexacosa-10,23-diene-2,15-dione.

Molecular Properties

Compound Name(10Z,23E)-13,26-dihexyl-1,14-dioxacyclohexacosa-10,23-diene-2,15-dione
PubChem CID177457113
Molecular FormulaC36H64O4
Molecular Weight560.90 g/mol
Exact Mass560.48
IUPAC Name(10Z,23E)-13,26-dihexyl-1,14-dioxacyclohexacosa-10,23-diene-2,15-dione
SMILESCCCCCCC1C/C=C\CCCCCCCC(=O)OC(CCCCCC)C/C=C/CCCCCCCC(=O)O1
InChIInChI=1S/C36H64O4/c1-3-5-7-21-27-33-29-23-17-13-9-11-16-20-26-32-36(38)40-34(28-22-8-6-4-2)30-24-18-14-10-12-15-19-25-31-35(37)39-33/h17-18,23-24,33-34H,3-16,19-22,25-32H2,1-2H3/b23-17-,24-18+
InChIKeyAJOIUGLGUYENTE-QFFDILLMSA-N
XLogP11.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.90
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10Z,23E)-13,26-dihexyl-1,14-dioxacyclohexacosa-10,23-diene-2,15-dione?
The IUPAC name of (10Z,23E)-13,26-dihexyl-1,14-dioxacyclohexacosa-10,23-diene-2,15-dione (CID 177457113) is (10Z,23E)-13,26-dihexyl-1,14-dioxacyclohexacosa-10,23-diene-2,15-dione.
What is the SMILES notation for (10Z,23E)-13,26-dihexyl-1,14-dioxacyclohexacosa-10,23-diene-2,15-dione?
The canonical SMILES for (10Z,23E)-13,26-dihexyl-1,14-dioxacyclohexacosa-10,23-diene-2,15-dione is CCCCCCC1C/C=C\CCCCCCCC(=O)OC(CCCCCC)C/C=C/CCCCCCCC(=O)O1.
What is the InChIKey of (10Z,23E)-13,26-dihexyl-1,14-dioxacyclohexacosa-10,23-diene-2,15-dione?
The InChIKey is AJOIUGLGUYENTE-QFFDILLMSA-N. The full InChI is InChI=1S/C36H64O4/c1-3-5-7-21-27-33-29-23-17-13-9-11-16-20-26-32-36(38)40-34(28-22-8-6-4-2)30-24-18-14-10-12-15-19-25-31-35(37)39-33/h17-18,23-24,33-34H,3-16,19-22,25-32H2,1-2H3/b23-17-,24-18+.
What are the key properties of (10Z,23E)-13,26-dihexyl-1,14-dioxacyclohexacosa-10,23-diene-2,15-dione?
(10Z,23E)-13,26-dihexyl-1,14-dioxacyclohexacosa-10,23-diene-2,15-dione has a molecular weight of 560.90 g/mol, XLogP of 11.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z,23E)-13,26-dihexyl-1,14-dioxacyclohexacosa-10,23-diene-2,15-dione is sourced from PubChem (CID 177457113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).