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

C26H48O4 — CID 91694618

IUPAC10-O-[(E)-dec-4-enyl] 1-O-hexyl decanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCCCCCCCC(=O)OCCCCCC
InChIInChI=1S/C26H48O4/c1-3-5-7-9-10-13-16-20-24-30-26(28)22-18-15-12-11-14-17-21-25(27)29-23-19-8-6-4-2/h10,13H,3-9,11-12,14-24H2,1-2H3/b13-10+
InChIKeyWPDSDDQORBTJLJ-JLHYYAGUSA-N
MW424.67 g/mol
LogP7.69
Rot. Bonds22

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

10-O-[(E)-dec-4-enyl] 1-O-hexyl decanedioate (PubChem CID 91694618) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is 10-O-[(E)-dec-4-enyl] 1-O-hexyl decanedioate.

Molecular Properties

Compound Name10-O-[(E)-dec-4-enyl] 1-O-hexyl decanedioate
PubChem CID91694618
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Name10-O-[(E)-dec-4-enyl] 1-O-hexyl decanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCCCCCCCC(=O)OCCCCCC
InChIInChI=1S/C26H48O4/c1-3-5-7-9-10-13-16-20-24-30-26(28)22-18-15-12-11-14-17-21-25(27)29-23-19-8-6-4-2/h10,13H,3-9,11-12,14-24H2,1-2H3/b13-10+
InChIKeyWPDSDDQORBTJLJ-JLHYYAGUSA-N
XLogP7.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.69
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 10-O-[(E)-dec-4-enyl] 1-O-hexyl decanedioate?
The IUPAC name of 10-O-[(E)-dec-4-enyl] 1-O-hexyl decanedioate (CID 91694618) is 10-O-[(E)-dec-4-enyl] 1-O-hexyl decanedioate.
What is the SMILES notation for 10-O-[(E)-dec-4-enyl] 1-O-hexyl decanedioate?
The canonical SMILES for 10-O-[(E)-dec-4-enyl] 1-O-hexyl decanedioate is CCCCC/C=C/CCCOC(=O)CCCCCCCCC(=O)OCCCCCC.
What is the InChIKey of 10-O-[(E)-dec-4-enyl] 1-O-hexyl decanedioate?
The InChIKey is WPDSDDQORBTJLJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H48O4/c1-3-5-7-9-10-13-16-20-24-30-26(28)22-18-15-12-11-14-17-21-25(27)29-23-19-8-6-4-2/h10,13H,3-9,11-12,14-24H2,1-2H3/b13-10+.
What are the key properties of 10-O-[(E)-dec-4-enyl] 1-O-hexyl decanedioate?
10-O-[(E)-dec-4-enyl] 1-O-hexyl decanedioate has a molecular weight of 424.67 g/mol, XLogP of 7.69, 22 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-hexyl decanedioate is sourced from PubChem (CID 91694618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).