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

C29H39NO4 — CID 19017145

IUPAC[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-undec-2-enoate
SMILESCCCCCCCC/C=C/C(=O)Oc1ccc(-c2ccc(CCC(C)OC(=O)CC)cc2)nc1
InChIInChI=1S/C29H39NO4/c1-4-6-7-8-9-10-11-12-13-29(32)34-26-20-21-27(30-22-26)25-18-16-24(17-19-25)15-14-23(3)33-28(31)5-2/h12-13,16-23H,4-11,14-15H2,1-3H3/b13-12+
InChIKeyFFIVRFNWCNVQCI-OUKQBFOZSA-N
MW465.63 g/mol
LogP7.24
Rot. Bonds15

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

[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-undec-2-enoate (PubChem CID 19017145) has the molecular formula C29H39NO4 and a molecular weight of 465.63 g/mol. Its IUPAC name is [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-undec-2-enoate.

Molecular Properties

Compound Name[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-undec-2-enoate
PubChem CID19017145
Molecular FormulaC29H39NO4
Molecular Weight465.63 g/mol
Exact Mass465.29
IUPAC Name[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-undec-2-enoate
SMILESCCCCCCCC/C=C/C(=O)Oc1ccc(-c2ccc(CCC(C)OC(=O)CC)cc2)nc1
InChIInChI=1S/C29H39NO4/c1-4-6-7-8-9-10-11-12-13-29(32)34-26-20-21-27(30-22-26)25-18-16-24(17-19-25)15-14-23(3)33-28(31)5-2/h12-13,16-23H,4-11,14-15H2,1-3H3/b13-12+
InChIKeyFFIVRFNWCNVQCI-OUKQBFOZSA-N
XLogP7.24
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 57.24
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)-undec-2-enoate?
The IUPAC name of [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-undec-2-enoate (CID 19017145) is [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-undec-2-enoate.
What is the SMILES notation for [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-undec-2-enoate?
The canonical SMILES for [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-undec-2-enoate is CCCCCCCC/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)-undec-2-enoate?
The InChIKey is FFIVRFNWCNVQCI-OUKQBFOZSA-N. The full InChI is InChI=1S/C29H39NO4/c1-4-6-7-8-9-10-11-12-13-29(32)34-26-20-21-27(30-22-26)25-18-16-24(17-19-25)15-14-23(3)33-28(31)5-2/h12-13,16-23H,4-11,14-15H2,1-3H3/b13-12+.
What are the key properties of [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-undec-2-enoate?
[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-undec-2-enoate has a molecular weight of 465.63 g/mol, XLogP of 7.24, 15 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)-undec-2-enoate is sourced from PubChem (CID 19017145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).