1-O-[(E)-dodec-2-enyl] 5-O-hex-4-yn-3-yl pentanedioate

C23H38O4 — CID 91706689

IUPAC1-O-[(E)-dodec-2-enyl] 5-O-hex-4-yn-3-yl pentanedioate
SMILESCC#CC(CC)OC(=O)CCCC(=O)OC/C=C/CCCCCCCCC
InChIInChI=1S/C23H38O4/c1-4-7-8-9-10-11-12-13-14-15-20-26-22(24)18-16-19-23(25)27-21(6-3)17-5-2/h14-15,21H,4,6-13,16,18-20H2,1-3H3/b15-14+
InChIKeyWMSUBYNQWTVJPL-CCEZHUSRSA-N
MW378.55 g/mol
LogP5.74
Rot. Bonds16

About 1-O-[(E)-dodec-2-enyl] 5-O-hex-4-yn-3-yl pentanedioate

1-O-[(E)-dodec-2-enyl] 5-O-hex-4-yn-3-yl pentanedioate (PubChem CID 91706689) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 1-O-[(E)-dodec-2-enyl] 5-O-hex-4-yn-3-yl pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-dodec-2-enyl] 5-O-hex-4-yn-3-yl pentanedioate
PubChem CID91706689
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name1-O-[(E)-dodec-2-enyl] 5-O-hex-4-yn-3-yl pentanedioate
SMILESCC#CC(CC)OC(=O)CCCC(=O)OC/C=C/CCCCCCCCC
InChIInChI=1S/C23H38O4/c1-4-7-8-9-10-11-12-13-14-15-20-26-22(24)18-16-19-23(25)27-21(6-3)17-5-2/h14-15,21H,4,6-13,16,18-20H2,1-3H3/b15-14+
InChIKeyWMSUBYNQWTVJPL-CCEZHUSRSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.74
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-dodec-2-enyl] 5-O-hex-4-yn-3-yl pentanedioate?
The IUPAC name of 1-O-[(E)-dodec-2-enyl] 5-O-hex-4-yn-3-yl pentanedioate (CID 91706689) is 1-O-[(E)-dodec-2-enyl] 5-O-hex-4-yn-3-yl pentanedioate.
What is the SMILES notation for 1-O-[(E)-dodec-2-enyl] 5-O-hex-4-yn-3-yl pentanedioate?
The canonical SMILES for 1-O-[(E)-dodec-2-enyl] 5-O-hex-4-yn-3-yl pentanedioate is CC#CC(CC)OC(=O)CCCC(=O)OC/C=C/CCCCCCCCC.
What is the InChIKey of 1-O-[(E)-dodec-2-enyl] 5-O-hex-4-yn-3-yl pentanedioate?
The InChIKey is WMSUBYNQWTVJPL-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H38O4/c1-4-7-8-9-10-11-12-13-14-15-20-26-22(24)18-16-19-23(25)27-21(6-3)17-5-2/h14-15,21H,4,6-13,16,18-20H2,1-3H3/b15-14+.
What are the key properties of 1-O-[(E)-dodec-2-enyl] 5-O-hex-4-yn-3-yl pentanedioate?
1-O-[(E)-dodec-2-enyl] 5-O-hex-4-yn-3-yl pentanedioate has a molecular weight of 378.55 g/mol, XLogP of 5.74, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-dodec-2-enyl] 5-O-hex-4-yn-3-yl pentanedioate is sourced from PubChem (CID 91706689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).