[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (Z)-dodec-3-enoate

C30H41NO4 — CID 67635266

IUPAC[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (Z)-dodec-3-enoate
SMILESCCCCCCCC/C=C\CC(=O)Oc1ccc(-c2ccc(CCC(C)OC(=O)CC)cc2)nc1
InChIInChI=1S/C30H41NO4/c1-4-6-7-8-9-10-11-12-13-14-30(33)35-27-21-22-28(31-23-27)26-19-17-25(18-20-26)16-15-24(3)34-29(32)5-2/h12-13,17-24H,4-11,14-16H2,1-3H3/b13-12-
InChIKeyBUZQSQZVWGZULB-SEYXRHQNSA-N
MW479.66 g/mol
LogP7.63
Rot. Bonds16

About [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (Z)-dodec-3-enoate

[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (Z)-dodec-3-enoate (PubChem CID 67635266) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (Z)-dodec-3-enoate.

Molecular Properties

Compound Name[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (Z)-dodec-3-enoate
PubChem CID67635266
Molecular FormulaC30H41NO4
Molecular Weight479.66 g/mol
Exact Mass479.30
IUPAC Name[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (Z)-dodec-3-enoate
SMILESCCCCCCCC/C=C\CC(=O)Oc1ccc(-c2ccc(CCC(C)OC(=O)CC)cc2)nc1
InChIInChI=1S/C30H41NO4/c1-4-6-7-8-9-10-11-12-13-14-30(33)35-27-21-22-28(31-23-27)26-19-17-25(18-20-26)16-15-24(3)34-29(32)5-2/h12-13,17-24H,4-11,14-16H2,1-3H3/b13-12-
InChIKeyBUZQSQZVWGZULB-SEYXRHQNSA-N
XLogP7.63
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 57.63
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'}

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Related Compounds

[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] dec-3-enoate
CID 54303360
[2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate
CID 54206398
4-[4-(5-oct-1-enoxypyrimidin-2-yl)phenyl]butan-2-yl propanoate
CID 67824284
[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (Z)-non-5-enoate
CID 67634577
[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate
CID 19017141
[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate
CID 54287109
[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] (E)-dec-4-enoate
CID 19017147
[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] undec-4-enoate
CID 54525369
[2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate
CID 67635715
4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate
CID 19822985
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] oct-4-enoate
CID 54182585

Frequently Asked Questions

What is the IUPAC name of [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (Z)-dodec-3-enoate?
The IUPAC name of [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (Z)-dodec-3-enoate (CID 67635266) is [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (Z)-dodec-3-enoate.
What is the SMILES notation for [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (Z)-dodec-3-enoate?
The canonical SMILES for [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (Z)-dodec-3-enoate is CCCCCCCC/C=C\CC(=O)Oc1ccc(-c2ccc(CCC(C)OC(=O)CC)cc2)nc1.
What is the InChIKey of [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (Z)-dodec-3-enoate?
The InChIKey is BUZQSQZVWGZULB-SEYXRHQNSA-N. The full InChI is InChI=1S/C30H41NO4/c1-4-6-7-8-9-10-11-12-13-14-30(33)35-27-21-22-28(31-23-27)26-19-17-25(18-20-26)16-15-24(3)34-29(32)5-2/h12-13,17-24H,4-11,14-16H2,1-3H3/b13-12-.
What are the key properties of [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (Z)-dodec-3-enoate?
[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (Z)-dodec-3-enoate has a molecular weight of 479.66 g/mol, XLogP of 7.63, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (Z)-dodec-3-enoate is sourced from PubChem (CID 67635266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).