1-[6-[3-(4-hydroxybutyl)oxiran-2-yl]-2-pyridinyl]undeca-1,5-dien-3-ol

C22H33NO3 — CID 3082938

IUPAC1-[6-[3-(4-hydroxybutyl)oxiran-2-yl]-2-pyridinyl]undeca-1,5-dien-3-ol
SMILESCCCCCC=CCC(O)C=Cc1cccc(C2OC2CCCCO)n1
InChIInChI=1S/C22H33NO3/c1-2-3-4-5-6-7-12-19(25)16-15-18-11-10-13-20(23-18)22-21(26-22)14-8-9-17-24/h6-7,10-11,13,15-16,19,21-22,24-25H,2-5,8-9,12,14,17H2,1H3
InChIKeyVXUPCZYKYJVAAG-UHFFFAOYSA-N
MW359.51 g/mol
LogP4.58
Rot. Bonds13

About 1-[6-[3-(4-hydroxybutyl)oxiran-2-yl]-2-pyridinyl]undeca-1,5-dien-3-ol

1-[6-[3-(4-hydroxybutyl)oxiran-2-yl]-2-pyridinyl]undeca-1,5-dien-3-ol (PubChem CID 3082938) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[6-[3-(4-hydroxybutyl)oxiran-2-yl]-2-pyridinyl]undeca-1,5-dien-3-ol.

Molecular Properties

Compound Name1-[6-[3-(4-hydroxybutyl)oxiran-2-yl]-2-pyridinyl]undeca-1,5-dien-3-ol
PubChem CID3082938
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name1-[6-[3-(4-hydroxybutyl)oxiran-2-yl]-2-pyridinyl]undeca-1,5-dien-3-ol
SMILESCCCCCC=CCC(O)C=Cc1cccc(C2OC2CCCCO)n1
InChIInChI=1S/C22H33NO3/c1-2-3-4-5-6-7-12-19(25)16-15-18-11-10-13-20(23-18)22-21(26-22)14-8-9-17-24/h6-7,10-11,13,15-16,19,21-22,24-25H,2-5,8-9,12,14,17H2,1H3
InChIKeyVXUPCZYKYJVAAG-UHFFFAOYSA-N
XLogP4.58
TPSA65.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(4-hydroxybutyl)oxiran-2-yl]-2-pyridinyl]undeca-1,5-dien-3-ol?
The IUPAC name of 1-[6-[3-(4-hydroxybutyl)oxiran-2-yl]-2-pyridinyl]undeca-1,5-dien-3-ol (CID 3082938) is 1-[6-[3-(4-hydroxybutyl)oxiran-2-yl]-2-pyridinyl]undeca-1,5-dien-3-ol.
What is the SMILES notation for 1-[6-[3-(4-hydroxybutyl)oxiran-2-yl]-2-pyridinyl]undeca-1,5-dien-3-ol?
The canonical SMILES for 1-[6-[3-(4-hydroxybutyl)oxiran-2-yl]-2-pyridinyl]undeca-1,5-dien-3-ol is CCCCCC=CCC(O)C=Cc1cccc(C2OC2CCCCO)n1.
What is the InChIKey of 1-[6-[3-(4-hydroxybutyl)oxiran-2-yl]-2-pyridinyl]undeca-1,5-dien-3-ol?
The InChIKey is VXUPCZYKYJVAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-2-3-4-5-6-7-12-19(25)16-15-18-11-10-13-20(23-18)22-21(26-22)14-8-9-17-24/h6-7,10-11,13,15-16,19,21-22,24-25H,2-5,8-9,12,14,17H2,1H3.
What are the key properties of 1-[6-[3-(4-hydroxybutyl)oxiran-2-yl]-2-pyridinyl]undeca-1,5-dien-3-ol?
1-[6-[3-(4-hydroxybutyl)oxiran-2-yl]-2-pyridinyl]undeca-1,5-dien-3-ol has a molecular weight of 359.51 g/mol, XLogP of 4.58, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(4-hydroxybutyl)oxiran-2-yl]-2-pyridinyl]undeca-1,5-dien-3-ol is sourced from PubChem (CID 3082938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).