1-O-butyl 4-O-dodec-1-enyl butanedioate

C20H36O4 — CID 90759495

IUPAC1-O-butyl 4-O-dodec-1-enyl butanedioate
SMILESCCCCCCCCCCC=COC(=O)CCC(=O)OCCCC
InChIInChI=1S/C20H36O4/c1-3-5-7-8-9-10-11-12-13-14-18-24-20(22)16-15-19(21)23-17-6-4-2/h14,18H,3-13,15-17H2,1-2H3
InChIKeyRFUFMCGFDZJZGM-UHFFFAOYSA-N
MW340.50 g/mol
LogP5.70
Rot. Bonds16

About 1-O-butyl 4-O-dodec-1-enyl butanedioate

1-O-butyl 4-O-dodec-1-enyl butanedioate (PubChem CID 90759495) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 1-O-butyl 4-O-dodec-1-enyl butanedioate.

Molecular Properties

Compound Name1-O-butyl 4-O-dodec-1-enyl butanedioate
PubChem CID90759495
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name1-O-butyl 4-O-dodec-1-enyl butanedioate
SMILESCCCCCCCCCCC=COC(=O)CCC(=O)OCCCC
InChIInChI=1S/C20H36O4/c1-3-5-7-8-9-10-11-12-13-14-18-24-20(22)16-15-19(21)23-17-6-4-2/h14,18H,3-13,15-17H2,1-2H3
InChIKeyRFUFMCGFDZJZGM-UHFFFAOYSA-N
XLogP5.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 4-O-dodec-1-enyl butanedioate?
The IUPAC name of 1-O-butyl 4-O-dodec-1-enyl butanedioate (CID 90759495) is 1-O-butyl 4-O-dodec-1-enyl butanedioate.
What is the SMILES notation for 1-O-butyl 4-O-dodec-1-enyl butanedioate?
The canonical SMILES for 1-O-butyl 4-O-dodec-1-enyl butanedioate is CCCCCCCCCCC=COC(=O)CCC(=O)OCCCC.
What is the InChIKey of 1-O-butyl 4-O-dodec-1-enyl butanedioate?
The InChIKey is RFUFMCGFDZJZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-3-5-7-8-9-10-11-12-13-14-18-24-20(22)16-15-19(21)23-17-6-4-2/h14,18H,3-13,15-17H2,1-2H3.
What are the key properties of 1-O-butyl 4-O-dodec-1-enyl butanedioate?
1-O-butyl 4-O-dodec-1-enyl butanedioate has a molecular weight of 340.50 g/mol, XLogP of 5.70, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 4-O-dodec-1-enyl butanedioate is sourced from PubChem (CID 90759495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).