6-O-[(E)-dec-4-enyl] 1-O-nonyl hexanedioate

C25H46O4 — CID 91694617

IUPAC6-O-[(E)-dec-4-enyl] 1-O-nonyl hexanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C25H46O4/c1-3-5-7-9-11-13-15-19-23-29-25(27)21-17-16-20-24(26)28-22-18-14-12-10-8-6-4-2/h11,13H,3-10,12,14-23H2,1-2H3/b13-11+
InChIKeyJLWSTLZMHSGLDE-ACCUITESSA-N
MW410.64 g/mol
LogP7.30
Rot. Bonds21

About 6-O-[(E)-dec-4-enyl] 1-O-nonyl hexanedioate

6-O-[(E)-dec-4-enyl] 1-O-nonyl hexanedioate (PubChem CID 91694617) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 6-O-[(E)-dec-4-enyl] 1-O-nonyl hexanedioate.

Molecular Properties

Compound Name6-O-[(E)-dec-4-enyl] 1-O-nonyl hexanedioate
PubChem CID91694617
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name6-O-[(E)-dec-4-enyl] 1-O-nonyl hexanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C25H46O4/c1-3-5-7-9-11-13-15-19-23-29-25(27)21-17-16-20-24(26)28-22-18-14-12-10-8-6-4-2/h11,13H,3-10,12,14-23H2,1-2H3/b13-11+
InChIKeyJLWSTLZMHSGLDE-ACCUITESSA-N
XLogP7.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.30
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 6-O-[(E)-dec-4-enyl] 1-O-nonyl hexanedioate?
The IUPAC name of 6-O-[(E)-dec-4-enyl] 1-O-nonyl hexanedioate (CID 91694617) is 6-O-[(E)-dec-4-enyl] 1-O-nonyl hexanedioate.
What is the SMILES notation for 6-O-[(E)-dec-4-enyl] 1-O-nonyl hexanedioate?
The canonical SMILES for 6-O-[(E)-dec-4-enyl] 1-O-nonyl hexanedioate is CCCCC/C=C/CCCOC(=O)CCCCC(=O)OCCCCCCCCC.
What is the InChIKey of 6-O-[(E)-dec-4-enyl] 1-O-nonyl hexanedioate?
The InChIKey is JLWSTLZMHSGLDE-ACCUITESSA-N. The full InChI is InChI=1S/C25H46O4/c1-3-5-7-9-11-13-15-19-23-29-25(27)21-17-16-20-24(26)28-22-18-14-12-10-8-6-4-2/h11,13H,3-10,12,14-23H2,1-2H3/b13-11+.
What are the key properties of 6-O-[(E)-dec-4-enyl] 1-O-nonyl hexanedioate?
6-O-[(E)-dec-4-enyl] 1-O-nonyl hexanedioate has a molecular weight of 410.64 g/mol, XLogP of 7.30, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[(E)-dec-4-enyl] 1-O-nonyl hexanedioate is sourced from PubChem (CID 91694617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).