4-[1,3-bis[2,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propoxy]propan-2-yloxymethyl]-1-[1,3-bis(hex-5-enoxy)propan-2-yl]triazole

C51H89N3O17 — CID 46175350

IUPAC4-[1,3-bis[2,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propoxy]propan-2-yloxymethyl]-1-[1,3-bis(hex-5-enoxy)propan-2-yl]triazole
SMILESC=CCCCCOCC(COCCCCC=C)n1cc(COC(COCC(COCC2COC(C)(C)O2)OCC2COC(C)(C)O2)COCC(COCC2COC(C)(C)O2)OCC2COC(C)(C)O2)nn1
InChIInChI=1S/C51H89N3O17/c1-11-13-15-17-19-55-23-40(24-56-20-18-16-14-12-2)54-21-39(52-53-54)22-61-41(25-57-27-42(62-33-46-37-66-50(7,8)70-46)29-59-31-44-35-64-48(3,4)68-44)26-58-28-43(63-34-47-38-67-51(9,10)71-47)30-60-32-45-36-65-49(5,6)69-45/h11-12,21,40-47H,1-2,13-20,22-38H2,3-10H3
InChIKeyYOUONYIVNSQJKR-UHFFFAOYSA-N
MW1016.28 g/mol
LogP5.89
Rot. Bonds40

About 4-[1,3-bis[2,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propoxy]propan-2-yloxymethyl]-1-[1,3-bis(hex-5-enoxy)propan-2-yl]triazole

4-[1,3-bis[2,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propoxy]propan-2-yloxymethyl]-1-[1,3-bis(hex-5-enoxy)propan-2-yl]triazole (PubChem CID 46175350) has the molecular formula C51H89N3O17 and a molecular weight of 1016.28 g/mol. Its IUPAC name is 4-[1,3-bis[2,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propoxy]propan-2-yloxymethyl]-1-[1,3-bis(hex-5-enoxy)propan-2-yl]triazole.

Molecular Properties

Compound Name4-[1,3-bis[2,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propoxy]propan-2-yloxymethyl]-1-[1,3-bis(hex-5-enoxy)propan-2-yl]triazole
PubChem CID46175350
Molecular FormulaC51H89N3O17
Molecular Weight1016.28 g/mol
Exact Mass1015.62
IUPAC Name4-[1,3-bis[2,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propoxy]propan-2-yloxymethyl]-1-[1,3-bis(hex-5-enoxy)propan-2-yl]triazole
SMILESC=CCCCCOCC(COCCCCC=C)n1cc(COC(COCC(COCC2COC(C)(C)O2)OCC2COC(C)(C)O2)COCC(COCC2COC(C)(C)O2)OCC2COC(C)(C)O2)nn1
InChIInChI=1S/C51H89N3O17/c1-11-13-15-17-19-55-23-40(24-56-20-18-16-14-12-2)54-21-39(52-53-54)22-61-41(25-57-27-42(62-33-46-37-66-50(7,8)70-46)29-59-31-44-35-64-48(3,4)68-44)26-58-28-43(63-34-47-38-67-51(9,10)71-47)30-60-32-45-36-65-49(5,6)69-45/h11-12,21,40-47H,1-2,13-20,22-38H2,3-10H3
InChIKeyYOUONYIVNSQJKR-UHFFFAOYSA-N
XLogP5.89
TPSA187.62 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.28
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-[1,3-bis[2,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propoxy]propan-2-yloxymethyl]-1-[1,3-bis(hex-5-enoxy)propan-2-yl]triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-bis[2,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propoxy]propan-2-yloxymethyl]-1-[1,3-bis(hex-5-enoxy)propan-2-yl]triazole?
The IUPAC name of 4-[1,3-bis[2,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propoxy]propan-2-yloxymethyl]-1-[1,3-bis(hex-5-enoxy)propan-2-yl]triazole (CID 46175350) is 4-[1,3-bis[2,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propoxy]propan-2-yloxymethyl]-1-[1,3-bis(hex-5-enoxy)propan-2-yl]triazole.
What is the SMILES notation for 4-[1,3-bis[2,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propoxy]propan-2-yloxymethyl]-1-[1,3-bis(hex-5-enoxy)propan-2-yl]triazole?
The canonical SMILES for 4-[1,3-bis[2,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propoxy]propan-2-yloxymethyl]-1-[1,3-bis(hex-5-enoxy)propan-2-yl]triazole is C=CCCCCOCC(COCCCCC=C)n1cc(COC(COCC(COCC2COC(C)(C)O2)OCC2COC(C)(C)O2)COCC(COCC2COC(C)(C)O2)OCC2COC(C)(C)O2)nn1.
What is the InChIKey of 4-[1,3-bis[2,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propoxy]propan-2-yloxymethyl]-1-[1,3-bis(hex-5-enoxy)propan-2-yl]triazole?
The InChIKey is YOUONYIVNSQJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H89N3O17/c1-11-13-15-17-19-55-23-40(24-56-20-18-16-14-12-2)54-21-39(52-53-54)22-61-41(25-57-27-42(62-33-46-37-66-50(7,8)70-46)29-59-31-44-35-64-48(3,4)68-44)26-58-28-43(63-34-47-38-67-51(9,10)71-47)30-60-32-45-36-65-49(5,6)69-45/h11-12,21,40-47H,1-2,13-20,22-38H2,3-10H3.
What are the key properties of 4-[1,3-bis[2,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propoxy]propan-2-yloxymethyl]-1-[1,3-bis(hex-5-enoxy)propan-2-yl]triazole?
4-[1,3-bis[2,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propoxy]propan-2-yloxymethyl]-1-[1,3-bis(hex-5-enoxy)propan-2-yl]triazole has a molecular weight of 1016.28 g/mol, XLogP of 5.89, 40 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-bis[2,3-bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]propoxy]propan-2-yloxymethyl]-1-[1,3-bis(hex-5-enoxy)propan-2-yl]triazole is sourced from PubChem (CID 46175350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).