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

C24H44O4 — CID 91694603

IUPAC1-O-butyl 10-O-[(E)-dec-4-enyl] decanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCCCCCCCC(=O)OCCCC
InChIInChI=1S/C24H44O4/c1-3-5-7-8-9-12-15-18-22-28-24(26)20-17-14-11-10-13-16-19-23(25)27-21-6-4-2/h9,12H,3-8,10-11,13-22H2,1-2H3/b12-9+
InChIKeyJJUQHYDTBPUZHP-FMIVXFBMSA-N
MW396.61 g/mol
LogP6.91
Rot. Bonds20

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

1-O-butyl 10-O-[(E)-dec-4-enyl] decanedioate (PubChem CID 91694603) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 1-O-butyl 10-O-[(E)-dec-4-enyl] decanedioate.

Molecular Properties

Compound Name1-O-butyl 10-O-[(E)-dec-4-enyl] decanedioate
PubChem CID91694603
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name1-O-butyl 10-O-[(E)-dec-4-enyl] decanedioate
SMILESCCCCC/C=C/CCCOC(=O)CCCCCCCCC(=O)OCCCC
InChIInChI=1S/C24H44O4/c1-3-5-7-8-9-12-15-18-22-28-24(26)20-17-14-11-10-13-16-19-23(25)27-21-6-4-2/h9,12H,3-8,10-11,13-22H2,1-2H3/b12-9+
InChIKeyJJUQHYDTBPUZHP-FMIVXFBMSA-N
XLogP6.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.91
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 1-O-butyl 10-O-[(E)-dec-4-enyl] decanedioate?
The IUPAC name of 1-O-butyl 10-O-[(E)-dec-4-enyl] decanedioate (CID 91694603) is 1-O-butyl 10-O-[(E)-dec-4-enyl] decanedioate.
What is the SMILES notation for 1-O-butyl 10-O-[(E)-dec-4-enyl] decanedioate?
The canonical SMILES for 1-O-butyl 10-O-[(E)-dec-4-enyl] decanedioate is CCCCC/C=C/CCCOC(=O)CCCCCCCCC(=O)OCCCC.
What is the InChIKey of 1-O-butyl 10-O-[(E)-dec-4-enyl] decanedioate?
The InChIKey is JJUQHYDTBPUZHP-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H44O4/c1-3-5-7-8-9-12-15-18-22-28-24(26)20-17-14-11-10-13-16-19-23(25)27-21-6-4-2/h9,12H,3-8,10-11,13-22H2,1-2H3/b12-9+.
What are the key properties of 1-O-butyl 10-O-[(E)-dec-4-enyl] decanedioate?
1-O-butyl 10-O-[(E)-dec-4-enyl] decanedioate has a molecular weight of 396.61 g/mol, XLogP of 6.91, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 10-O-[(E)-dec-4-enyl] decanedioate is sourced from PubChem (CID 91694603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).