5-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpentan-1-amine

C46H85NO2 — CID 58069566

IUPAC5-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpentan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCCCCN(C)C)O1
InChIInChI=1S/C46H85NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-46(48-44-45(49-46)40-36-35-39-43-47(3)4)42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,45H,5-12,17-18,23-44H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyPWLULSOUFIRKIM-KWXKLSQISA-N
MW684.19 g/mol
LogP14.63
Rot. Bonds36

About 5-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpentan-1-amine

5-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpentan-1-amine (PubChem CID 58069566) has the molecular formula C46H85NO2 and a molecular weight of 684.19 g/mol. Its IUPAC name is 5-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpentan-1-amine.

Molecular Properties

Compound Name5-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpentan-1-amine
PubChem CID58069566
Molecular FormulaC46H85NO2
Molecular Weight684.19 g/mol
Exact Mass683.66
IUPAC Name5-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpentan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCCCCN(C)C)O1
InChIInChI=1S/C46H85NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-46(48-44-45(49-46)40-36-35-39-43-47(3)4)42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,45H,5-12,17-18,23-44H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyPWLULSOUFIRKIM-KWXKLSQISA-N
XLogP14.63
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.19
LogP ≤ 514.63
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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Frequently Asked Questions

What is the IUPAC name of 5-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpentan-1-amine?
The IUPAC name of 5-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpentan-1-amine (CID 58069566) is 5-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpentan-1-amine.
What is the SMILES notation for 5-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpentan-1-amine?
The canonical SMILES for 5-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpentan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCCCCN(C)C)O1.
What is the InChIKey of 5-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpentan-1-amine?
The InChIKey is PWLULSOUFIRKIM-KWXKLSQISA-N. The full InChI is InChI=1S/C46H85NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-46(48-44-45(49-46)40-36-35-39-43-47(3)4)42-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,45H,5-12,17-18,23-44H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 5-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpentan-1-amine?
5-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpentan-1-amine has a molecular weight of 684.19 g/mol, XLogP of 14.63, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]-N,N-dimethylpentan-1-amine is sourced from PubChem (CID 58069566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).