5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate

C25H36O5 — CID 91707951

IUPAC5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C25H36O5/c1-3-4-5-6-7-8-9-10-11-12-20-29-24(27)14-13-15-25(28)30-23-18-16-22(17-19-23)21(2)26/h11-12,16-19H,3-10,13-15,20H2,1-2H3/b12-11+
InChIKeyODTDYRWQEMVAQN-VAWYXSNFSA-N
MW416.56 g/mol
LogP6.20
Rot. Bonds16

About 5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate

5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate (PubChem CID 91707951) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is 5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate.

Molecular Properties

Compound Name5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate
PubChem CID91707951
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate
SMILESCCCCCCCCC/C=C/COC(=O)CCCC(=O)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C25H36O5/c1-3-4-5-6-7-8-9-10-11-12-20-29-24(27)14-13-15-25(28)30-23-18-16-22(17-19-23)21(2)26/h11-12,16-19H,3-10,13-15,20H2,1-2H3/b12-11+
InChIKeyODTDYRWQEMVAQN-VAWYXSNFSA-N
XLogP6.20
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate
CID 91707426
(4-acetylphenyl) hexanoate
CID 12627444
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(Z)-non-2-enyl] decanoate
CID 88564768
[4-[(4-acetylphenyl)diazenyl]phenyl] octanoate
CID 71374793
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
CID 10218921
[(E)-dec-2-enyl] butanoate
CID 91749795
[(E)-non-2-enyl] 4-bromobutanoate
CID 156692547
2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid
CID 174987369
5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706049

Frequently Asked Questions

What is the IUPAC name of 5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate?
The IUPAC name of 5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate (CID 91707951) is 5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate.
What is the SMILES notation for 5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate?
The canonical SMILES for 5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate is CCCCCCCCC/C=C/COC(=O)CCCC(=O)Oc1ccc(C(C)=O)cc1.
What is the InChIKey of 5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate?
The InChIKey is ODTDYRWQEMVAQN-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H36O5/c1-3-4-5-6-7-8-9-10-11-12-20-29-24(27)14-13-15-25(28)30-23-18-16-22(17-19-23)21(2)26/h11-12,16-19H,3-10,13-15,20H2,1-2H3/b12-11+.
What are the key properties of 5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate?
5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate has a molecular weight of 416.56 g/mol, XLogP of 6.20, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(4-acetylphenyl) 1-O-[(E)-dodec-2-enyl] pentanedioate is sourced from PubChem (CID 91707951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).