6-[6-(3-hydroxyundeca-1,5-dienyl)-2-pyridinyl]hexane-1,5-diol

C22H35NO3 — CID 6610320

IUPAC6-[6-(3-hydroxyundeca-1,5-dienyl)-2-pyridinyl]hexane-1,5-diol
SMILESCCCCCC=CCC(O)C=Cc1cccc(CC(O)CCCCO)n1
InChIInChI=1S/C22H35NO3/c1-2-3-4-5-6-7-13-21(25)16-15-19-11-10-12-20(23-19)18-22(26)14-8-9-17-24/h6-7,10-12,15-16,21-22,24-26H,2-5,8-9,13-14,17-18H2,1H3
InChIKeyJNBOAUIJLDEICX-UHFFFAOYSA-N
MW361.53 g/mol
LogP4.05
Rot. Bonds14

About 6-[6-(3-hydroxyundeca-1,5-dienyl)-2-pyridinyl]hexane-1,5-diol

6-[6-(3-hydroxyundeca-1,5-dienyl)-2-pyridinyl]hexane-1,5-diol (PubChem CID 6610320) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 6-[6-(3-hydroxyundeca-1,5-dienyl)-2-pyridinyl]hexane-1,5-diol.

Molecular Properties

Compound Name6-[6-(3-hydroxyundeca-1,5-dienyl)-2-pyridinyl]hexane-1,5-diol
PubChem CID6610320
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name6-[6-(3-hydroxyundeca-1,5-dienyl)-2-pyridinyl]hexane-1,5-diol
SMILESCCCCCC=CCC(O)C=Cc1cccc(CC(O)CCCCO)n1
InChIInChI=1S/C22H35NO3/c1-2-3-4-5-6-7-13-21(25)16-15-19-11-10-12-20(23-19)18-22(26)14-8-9-17-24/h6-7,10-12,15-16,21-22,24-26H,2-5,8-9,13-14,17-18H2,1H3
InChIKeyJNBOAUIJLDEICX-UHFFFAOYSA-N
XLogP4.05
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(3-hydroxyundeca-1,5-dienyl)-2-pyridinyl]hexane-1,5-diol?
The IUPAC name of 6-[6-(3-hydroxyundeca-1,5-dienyl)-2-pyridinyl]hexane-1,5-diol (CID 6610320) is 6-[6-(3-hydroxyundeca-1,5-dienyl)-2-pyridinyl]hexane-1,5-diol.
What is the SMILES notation for 6-[6-(3-hydroxyundeca-1,5-dienyl)-2-pyridinyl]hexane-1,5-diol?
The canonical SMILES for 6-[6-(3-hydroxyundeca-1,5-dienyl)-2-pyridinyl]hexane-1,5-diol is CCCCCC=CCC(O)C=Cc1cccc(CC(O)CCCCO)n1.
What is the InChIKey of 6-[6-(3-hydroxyundeca-1,5-dienyl)-2-pyridinyl]hexane-1,5-diol?
The InChIKey is JNBOAUIJLDEICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-13-21(25)16-15-19-11-10-12-20(23-19)18-22(26)14-8-9-17-24/h6-7,10-12,15-16,21-22,24-26H,2-5,8-9,13-14,17-18H2,1H3.
What are the key properties of 6-[6-(3-hydroxyundeca-1,5-dienyl)-2-pyridinyl]hexane-1,5-diol?
6-[6-(3-hydroxyundeca-1,5-dienyl)-2-pyridinyl]hexane-1,5-diol has a molecular weight of 361.53 g/mol, XLogP of 4.05, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(3-hydroxyundeca-1,5-dienyl)-2-pyridinyl]hexane-1,5-diol is sourced from PubChem (CID 6610320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).