3-[7-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine

C53H91NO2 — CID 123546474

IUPAC3-[7-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CCCC(C)CC(C)(C)c2cccnc2)O1
InChIInChI=1S/C53H91NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-53(44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)55-48-51(56-53)42-38-40-49(3)46-52(4,5)50-41-39-45-54-47-50/h14-17,20-23,39,41,45,47,49,51H,6-13,18-19,24-38,40,42-44,46,48H2,1-5H3
InChIKeyFIMTZTKNUNKEIE-UHFFFAOYSA-N
MW774.32 g/mol
LogP17.07
Rot. Bonds37

About 3-[7-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine

3-[7-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine (PubChem CID 123546474) has the molecular formula C53H91NO2 and a molecular weight of 774.32 g/mol. Its IUPAC name is 3-[7-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine.

Molecular Properties

Compound Name3-[7-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine
PubChem CID123546474
Molecular FormulaC53H91NO2
Molecular Weight774.32 g/mol
Exact Mass773.70
IUPAC Name3-[7-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CCCC(C)CC(C)(C)c2cccnc2)O1
InChIInChI=1S/C53H91NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-53(44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)55-48-51(56-53)42-38-40-49(3)46-52(4,5)50-41-39-45-54-47-50/h14-17,20-23,39,41,45,47,49,51H,6-13,18-19,24-38,40,42-44,46,48H2,1-5H3
InChIKeyFIMTZTKNUNKEIE-UHFFFAOYSA-N
XLogP17.07
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.32
LogP ≤ 517.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-[7-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine
CID 134388250
3-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethoxymethyl]pyridine
CID 58069826
3-[2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethoxymethyl]pyridine
CID 76686349
2-[(9Z,12Z)-icosa-9,12-dienyl]-2-[(5Z,8Z)-pentadeca-5,8-dienyl]-4-propyl-1,3-dioxolane
CID 134393906
3-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpropan-1-amine
CID 171042821
2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)ethanamine
CID 76686072
2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N-ethyl-N-(pyridin-4-ylmethyl)ethanamine
CID 58069767
2-[2-[(6Z,9Z)-octadeca-6,9-dienyl]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]-1,3-dioxolan-4-yl]ethanol
CID 70807768
2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]ethanol
CID 68524458
2-[2-dodecyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethanamine
CID 168848863
1-[2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]ethyl]-2-methylaziridine
CID 58559621
4-(chloromethyl)-2-octadeca-9,12-dienyl-2-octadecyl-1,3-dioxolane
CID 91555215

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine?
The IUPAC name of 3-[7-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine (CID 123546474) is 3-[7-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine.
What is the SMILES notation for 3-[7-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine?
The canonical SMILES for 3-[7-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OCC(CCCC(C)CC(C)(C)c2cccnc2)O1.
What is the InChIKey of 3-[7-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine?
The InChIKey is FIMTZTKNUNKEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H91NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43-53(44-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)55-48-51(56-53)42-38-40-49(3)46-52(4,5)50-41-39-45-54-47-50/h14-17,20-23,39,41,45,47,49,51H,6-13,18-19,24-38,40,42-44,46,48H2,1-5H3.
What are the key properties of 3-[7-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine?
3-[7-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine has a molecular weight of 774.32 g/mol, XLogP of 17.07, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-2,4-dimethylheptan-2-yl]pyridine is sourced from PubChem (CID 123546474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).