[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dodec-2-enoate

C30H41NO4 — CID 19017175

IUPAC[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dodec-2-enoate
SMILESCCCCCCCCC/C=C/C(=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/h13-14,17-24H,4-12,15-16H2,1-3H3/b14-13+
InChIKeyQURCPNBGURNPCZ-BUHFOSPRSA-N
MW479.66 g/mol
LogP7.63
Rot. Bonds16

About [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dodec-2-enoate

[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dodec-2-enoate (PubChem CID 19017175) 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] (E)-dodec-2-enoate.

Molecular Properties

Compound Name[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dodec-2-enoate
PubChem CID19017175
Molecular FormulaC30H41NO4
Molecular Weight479.66 g/mol
Exact Mass479.30
IUPAC Name[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dodec-2-enoate
SMILESCCCCCCCCC/C=C/C(=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/h13-14,17-24H,4-12,15-16H2,1-3H3/b14-13+
InChIKeyQURCPNBGURNPCZ-BUHFOSPRSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dodec-2-enoate?
The IUPAC name of [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dodec-2-enoate (CID 19017175) is [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dodec-2-enoate.
What is the SMILES notation for [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dodec-2-enoate?
The canonical SMILES for [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dodec-2-enoate is CCCCCCCCC/C=C/C(=O)Oc1ccc(-c2ccc(CCC(C)OC(=O)CC)cc2)nc1.
What is the InChIKey of [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dodec-2-enoate?
The InChIKey is QURCPNBGURNPCZ-BUHFOSPRSA-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/h13-14,17-24H,4-12,15-16H2,1-3H3/b14-13+.
What are the key properties of [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dodec-2-enoate?
[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dodec-2-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] (E)-dodec-2-enoate is sourced from PubChem (CID 19017175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).