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

C28H37NO4 — CID 19017156

IUPAC[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dec-2-enoate
SMILESCCCCCCC/C=C/C(=O)Oc1ccc(-c2ccc(CCC(C)OC(=O)CC)cc2)nc1
InChIInChI=1S/C28H37NO4/c1-4-6-7-8-9-10-11-12-28(31)33-25-19-20-26(29-21-25)24-17-15-23(16-18-24)14-13-22(3)32-27(30)5-2/h11-12,15-22H,4-10,13-14H2,1-3H3/b12-11+
InChIKeyMTLMTFNGVWVXMY-VAWYXSNFSA-N
MW451.61 g/mol
LogP6.84
Rot. Bonds14

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

[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dec-2-enoate (PubChem CID 19017156) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dec-2-enoate.

Molecular Properties

Compound Name[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dec-2-enoate
PubChem CID19017156
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dec-2-enoate
SMILESCCCCCCC/C=C/C(=O)Oc1ccc(-c2ccc(CCC(C)OC(=O)CC)cc2)nc1
InChIInChI=1S/C28H37NO4/c1-4-6-7-8-9-10-11-12-28(31)33-25-19-20-26(29-21-25)24-17-15-23(16-18-24)14-13-22(3)32-27(30)5-2/h11-12,15-22H,4-10,13-14H2,1-3H3/b12-11+
InChIKeyMTLMTFNGVWVXMY-VAWYXSNFSA-N
XLogP6.84
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.84
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)-dec-2-enoate?
The IUPAC name of [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dec-2-enoate (CID 19017156) is [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dec-2-enoate.
What is the SMILES notation for [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dec-2-enoate?
The canonical SMILES for [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dec-2-enoate is CCCCCCC/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)-dec-2-enoate?
The InChIKey is MTLMTFNGVWVXMY-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H37NO4/c1-4-6-7-8-9-10-11-12-28(31)33-25-19-20-26(29-21-25)24-17-15-23(16-18-24)14-13-22(3)32-27(30)5-2/h11-12,15-22H,4-10,13-14H2,1-3H3/b12-11+.
What are the key properties of [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dec-2-enoate?
[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (E)-dec-2-enoate has a molecular weight of 451.61 g/mol, XLogP of 6.84, 14 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)-dec-2-enoate is sourced from PubChem (CID 19017156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).