3-[1,3-di(tetradecoxy)hexadecan-3-yloxy]-1,3-di(tetradecoxy)hexadecane

C88H178O5 — CID 166067358

IUPAC3-[1,3-di(tetradecoxy)hexadecan-3-yloxy]-1,3-di(tetradecoxy)hexadecane
SMILESCCCCCCCCCCCCCCOCCC(CCCCCCCCCCCCC)(OCCCCCCCCCCCCCC)OC(CCCCCCCCCCCCC)(CCOCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC
InChIInChI=1S/C88H178O5/c1-7-13-19-25-31-37-43-49-55-61-67-73-81-89-85-79-87(77-71-65-59-53-47-41-35-29-23-17-11-5,91-83-75-69-63-57-51-45-39-33-27-21-15-9-3)93-88(78-72-66-60-54-48-42-36-30-24-18-12-6,92-84-76-70-64-58-52-46-40-34-28-22-16-10-4)80-86-90-82-74-68-62-56-50-44-38-32-26-20-14-8-2/h7-86H2,1-6H3
InChIKeyIEMOMLVZBDXYMH-UHFFFAOYSA-N
MW1316.39 g/mol
LogP31.45
Rot. Bonds86

About 3-[1,3-di(tetradecoxy)hexadecan-3-yloxy]-1,3-di(tetradecoxy)hexadecane

3-[1,3-di(tetradecoxy)hexadecan-3-yloxy]-1,3-di(tetradecoxy)hexadecane (PubChem CID 166067358) has the molecular formula C88H178O5 and a molecular weight of 1316.39 g/mol. Its IUPAC name is 3-[1,3-di(tetradecoxy)hexadecan-3-yloxy]-1,3-di(tetradecoxy)hexadecane.

Molecular Properties

Compound Name3-[1,3-di(tetradecoxy)hexadecan-3-yloxy]-1,3-di(tetradecoxy)hexadecane
PubChem CID166067358
Molecular FormulaC88H178O5
Molecular Weight1316.39 g/mol
Exact Mass1315.37
IUPAC Name3-[1,3-di(tetradecoxy)hexadecan-3-yloxy]-1,3-di(tetradecoxy)hexadecane
SMILESCCCCCCCCCCCCCCOCCC(CCCCCCCCCCCCC)(OCCCCCCCCCCCCCC)OC(CCCCCCCCCCCCC)(CCOCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC
InChIInChI=1S/C88H178O5/c1-7-13-19-25-31-37-43-49-55-61-67-73-81-89-85-79-87(77-71-65-59-53-47-41-35-29-23-17-11-5,91-83-75-69-63-57-51-45-39-33-27-21-15-9-3)93-88(78-72-66-60-54-48-42-36-30-24-18-12-6,92-84-76-70-64-58-52-46-40-34-28-22-16-10-4)80-86-90-82-74-68-62-56-50-44-38-32-26-20-14-8-2/h7-86H2,1-6H3
InChIKeyIEMOMLVZBDXYMH-UHFFFAOYSA-N
XLogP31.45
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds86
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001316.39
LogP ≤ 531.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-[10-(7-heptoxyheptoxy)decoxy]-7-[7-[10-(7-heptoxyheptoxy)decoxy]tridecan-7-yloxy]tridecane
CID 175370963
1-[6-(10,10-dimethylundecoxy)undecan-6-yloxy]-10,10-dimethylundecane
CID 150886508
4,4-dipentoxytridecane
CID 150402661
1-(5,5-dimethylhexoxy)octadecane
CID 172523117
3,3-diethoxy-1-propoxydodecane
CID 172848936
5-methoxy-5-pentoxytetradecane
CID 161410500
10,10-dipropoxyicosane
CID 150666261
6,6-dipropoxydodecane
CID 89440027
1-decoxydocosane
CID 87077677
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-di(tetradecoxy)hexadecan-3-yloxy]-1,3-di(tetradecoxy)hexadecane?
The IUPAC name of 3-[1,3-di(tetradecoxy)hexadecan-3-yloxy]-1,3-di(tetradecoxy)hexadecane (CID 166067358) is 3-[1,3-di(tetradecoxy)hexadecan-3-yloxy]-1,3-di(tetradecoxy)hexadecane.
What is the SMILES notation for 3-[1,3-di(tetradecoxy)hexadecan-3-yloxy]-1,3-di(tetradecoxy)hexadecane?
The canonical SMILES for 3-[1,3-di(tetradecoxy)hexadecan-3-yloxy]-1,3-di(tetradecoxy)hexadecane is CCCCCCCCCCCCCCOCCC(CCCCCCCCCCCCC)(OCCCCCCCCCCCCCC)OC(CCCCCCCCCCCCC)(CCOCCCCCCCCCCCCCC)OCCCCCCCCCCCCCC.
What is the InChIKey of 3-[1,3-di(tetradecoxy)hexadecan-3-yloxy]-1,3-di(tetradecoxy)hexadecane?
The InChIKey is IEMOMLVZBDXYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H178O5/c1-7-13-19-25-31-37-43-49-55-61-67-73-81-89-85-79-87(77-71-65-59-53-47-41-35-29-23-17-11-5,91-83-75-69-63-57-51-45-39-33-27-21-15-9-3)93-88(78-72-66-60-54-48-42-36-30-24-18-12-6,92-84-76-70-64-58-52-46-40-34-28-22-16-10-4)80-86-90-82-74-68-62-56-50-44-38-32-26-20-14-8-2/h7-86H2,1-6H3.
What are the key properties of 3-[1,3-di(tetradecoxy)hexadecan-3-yloxy]-1,3-di(tetradecoxy)hexadecane?
3-[1,3-di(tetradecoxy)hexadecan-3-yloxy]-1,3-di(tetradecoxy)hexadecane has a molecular weight of 1316.39 g/mol, XLogP of 31.45, 86 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-di(tetradecoxy)hexadecan-3-yloxy]-1,3-di(tetradecoxy)hexadecane is sourced from PubChem (CID 166067358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).