10-O-[(E)-dec-4-enyl] 1-O-pentyl decanedioate

C25H46O4 — CID 91694604

IUPAC10-O-[(E)-dec-4-enyl] 1-O-pentyl decanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCCCCCCCC(=O)OCCCCC
InChIInChI=1S/C25H46O4/c1-3-5-7-8-9-12-15-19-23-29-25(27)21-17-14-11-10-13-16-20-24(26)28-22-18-6-4-2/h9,12H,3-8,10-11,13-23H2,1-2H3/b12-9+
InChIKeyXFLOKNYQGFFTTG-FMIVXFBMSA-N
MW410.64 g/mol
LogP7.30
Rot. Bonds21

About 10-O-[(E)-dec-4-enyl] 1-O-pentyl decanedioate

10-O-[(E)-dec-4-enyl] 1-O-pentyl decanedioate (PubChem CID 91694604) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 10-O-[(E)-dec-4-enyl] 1-O-pentyl decanedioate.

Molecular Properties

Compound Name10-O-[(E)-dec-4-enyl] 1-O-pentyl decanedioate
PubChem CID91694604
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name10-O-[(E)-dec-4-enyl] 1-O-pentyl decanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCCCCCCCC(=O)OCCCCC
InChIInChI=1S/C25H46O4/c1-3-5-7-8-9-12-15-19-23-29-25(27)21-17-14-11-10-13-16-20-24(26)28-22-18-6-4-2/h9,12H,3-8,10-11,13-23H2,1-2H3/b12-9+
InChIKeyXFLOKNYQGFFTTG-FMIVXFBMSA-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'}

Analyze 10-O-[(E)-dec-4-enyl] 1-O-pentyl decanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-O-[(E)-dec-4-enyl] 1-O-pentyl decanedioate?
The IUPAC name of 10-O-[(E)-dec-4-enyl] 1-O-pentyl decanedioate (CID 91694604) is 10-O-[(E)-dec-4-enyl] 1-O-pentyl decanedioate.
What is the SMILES notation for 10-O-[(E)-dec-4-enyl] 1-O-pentyl decanedioate?
The canonical SMILES for 10-O-[(E)-dec-4-enyl] 1-O-pentyl decanedioate is CCCCC/C=C/CCCOC(=O)CCCCCCCCC(=O)OCCCCC.
What is the InChIKey of 10-O-[(E)-dec-4-enyl] 1-O-pentyl decanedioate?
The InChIKey is XFLOKNYQGFFTTG-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H46O4/c1-3-5-7-8-9-12-15-19-23-29-25(27)21-17-14-11-10-13-16-20-24(26)28-22-18-6-4-2/h9,12H,3-8,10-11,13-23H2,1-2H3/b12-9+.
What are the key properties of 10-O-[(E)-dec-4-enyl] 1-O-pentyl decanedioate?
10-O-[(E)-dec-4-enyl] 1-O-pentyl decanedioate 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 10-O-[(E)-dec-4-enyl] 1-O-pentyl decanedioate is sourced from PubChem (CID 91694604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).