2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylethanamine

C44H81NO2 — CID 58559545

IUPAC2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCN(C)C)CO1
InChIInChI=1S/C44H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-44(46-41-43(42-47-44)37-40-45(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyFNINTTWIXWWOPL-KWXKLSQISA-N
MW656.14 g/mol
LogP13.70
Rot. Bonds33

About 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylethanamine

2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylethanamine (PubChem CID 58559545) has the molecular formula C44H81NO2 and a molecular weight of 656.14 g/mol. Its IUPAC name is 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylethanamine
PubChem CID58559545
Molecular FormulaC44H81NO2
Molecular Weight656.14 g/mol
Exact Mass655.63
IUPAC Name2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCN(C)C)CO1
InChIInChI=1S/C44H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-44(46-41-43(42-47-44)37-40-45(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyFNINTTWIXWWOPL-KWXKLSQISA-N
XLogP13.70
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.14
LogP ≤ 513.70
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 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylethanamine (CID 58559545) is 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCN(C)C)CO1.
What is the InChIKey of 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylethanamine?
The InChIKey is FNINTTWIXWWOPL-KWXKLSQISA-N. The full InChI is InChI=1S/C44H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-44(46-41-43(42-47-44)37-40-45(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylethanamine?
2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylethanamine has a molecular weight of 656.14 g/mol, XLogP of 13.70, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 58559545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).