4-O-[(E)-dodec-2-enyl] 1-O-(3-methylbut-3-enyl) butanedioate

C21H36O4 — CID 91694813

IUPAC4-O-[(E)-dodec-2-enyl] 1-O-(3-methylbut-3-enyl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OC/C=C/CCCCCCCCC
InChIInChI=1S/C21H36O4/c1-4-5-6-7-8-9-10-11-12-13-17-24-20(22)14-15-21(23)25-18-16-19(2)3/h12-13H,2,4-11,14-18H2,1,3H3/b13-12+
InChIKeyNPIAVJISRRZGBH-OUKQBFOZSA-N
MW352.52 g/mol
LogP5.52
Rot. Bonds16

About 4-O-[(E)-dodec-2-enyl] 1-O-(3-methylbut-3-enyl) butanedioate

4-O-[(E)-dodec-2-enyl] 1-O-(3-methylbut-3-enyl) butanedioate (PubChem CID 91694813) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 4-O-[(E)-dodec-2-enyl] 1-O-(3-methylbut-3-enyl) butanedioate.

Molecular Properties

Compound Name4-O-[(E)-dodec-2-enyl] 1-O-(3-methylbut-3-enyl) butanedioate
PubChem CID91694813
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name4-O-[(E)-dodec-2-enyl] 1-O-(3-methylbut-3-enyl) butanedioate
SMILESC=C(C)CCOC(=O)CCC(=O)OC/C=C/CCCCCCCCC
InChIInChI=1S/C21H36O4/c1-4-5-6-7-8-9-10-11-12-13-17-24-20(22)14-15-21(23)25-18-16-19(2)3/h12-13H,2,4-11,14-18H2,1,3H3/b13-12+
InChIKeyNPIAVJISRRZGBH-OUKQBFOZSA-N
XLogP5.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.52
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 4-O-[(E)-dodec-2-enyl] 1-O-(3-methylbut-3-enyl) butanedioate?
The IUPAC name of 4-O-[(E)-dodec-2-enyl] 1-O-(3-methylbut-3-enyl) butanedioate (CID 91694813) is 4-O-[(E)-dodec-2-enyl] 1-O-(3-methylbut-3-enyl) butanedioate.
What is the SMILES notation for 4-O-[(E)-dodec-2-enyl] 1-O-(3-methylbut-3-enyl) butanedioate?
The canonical SMILES for 4-O-[(E)-dodec-2-enyl] 1-O-(3-methylbut-3-enyl) butanedioate is C=C(C)CCOC(=O)CCC(=O)OC/C=C/CCCCCCCCC.
What is the InChIKey of 4-O-[(E)-dodec-2-enyl] 1-O-(3-methylbut-3-enyl) butanedioate?
The InChIKey is NPIAVJISRRZGBH-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H36O4/c1-4-5-6-7-8-9-10-11-12-13-17-24-20(22)14-15-21(23)25-18-16-19(2)3/h12-13H,2,4-11,14-18H2,1,3H3/b13-12+.
What are the key properties of 4-O-[(E)-dodec-2-enyl] 1-O-(3-methylbut-3-enyl) butanedioate?
4-O-[(E)-dodec-2-enyl] 1-O-(3-methylbut-3-enyl) butanedioate has a molecular weight of 352.52 g/mol, XLogP of 5.52, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(E)-dodec-2-enyl] 1-O-(3-methylbut-3-enyl) butanedioate is sourced from PubChem (CID 91694813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).