3-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethoxymethyl]pyridine

C47H79NO3 — CID 76686349

IUPAC3-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethoxymethyl]pyridine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CCOCc2cccnc2)O1
InChIInChI=1S/C47H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-47(50-44-46(51-47)37-41-49-43-45-36-35-40-48-42-45)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35-36,40,42,46H,3-10,15-16,21-34,37-39,41,43-44H2,1-2H3
InChIKeyAHTBHJROWGKZMX-UHFFFAOYSA-N
MW706.15 g/mol
LogP14.51
Rot. Bonds35

About 3-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethoxymethyl]pyridine

3-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethoxymethyl]pyridine (PubChem CID 76686349) has the molecular formula C47H79NO3 and a molecular weight of 706.15 g/mol. Its IUPAC name is 3-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethoxymethyl]pyridine.

Molecular Properties

Compound Name3-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethoxymethyl]pyridine
PubChem CID76686349
Molecular FormulaC47H79NO3
Molecular Weight706.15 g/mol
Exact Mass705.61
IUPAC Name3-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethoxymethyl]pyridine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CCOCc2cccnc2)O1
InChIInChI=1S/C47H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-47(50-44-46(51-47)37-41-49-43-45-36-35-40-48-42-45)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35-36,40,42,46H,3-10,15-16,21-34,37-39,41,43-44H2,1-2H3
InChIKeyAHTBHJROWGKZMX-UHFFFAOYSA-N
XLogP14.51
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.15
LogP ≤ 514.51
H-Bond Donors ≤ 50
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 3-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethoxymethyl]pyridine?
The IUPAC name of 3-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethoxymethyl]pyridine (CID 76686349) is 3-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethoxymethyl]pyridine.
What is the SMILES notation for 3-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethoxymethyl]pyridine?
The canonical SMILES for 3-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethoxymethyl]pyridine is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CCOCc2cccnc2)O1.
What is the InChIKey of 3-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethoxymethyl]pyridine?
The InChIKey is AHTBHJROWGKZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H79NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-47(50-44-46(51-47)37-41-49-43-45-36-35-40-48-42-45)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35-36,40,42,46H,3-10,15-16,21-34,37-39,41,43-44H2,1-2H3.
What are the key properties of 3-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethoxymethyl]pyridine?
3-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethoxymethyl]pyridine has a molecular weight of 706.15 g/mol, XLogP of 14.51, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethoxymethyl]pyridine is sourced from PubChem (CID 76686349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).