3-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidine

C45H81NO2 — CID 58069749

IUPAC3-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CC2CCN(C)C2)O1
InChIInChI=1S/C45H81NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-45(47-42-44(48-45)40-43-36-39-46(3)41-43)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43-44H,4-11,16-17,22-42H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyIPMKUFZFSDCWAE-QYCRHRGJSA-N
MW668.15 g/mol
LogP13.85
Rot. Bonds32

About 3-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidine

3-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidine (PubChem CID 58069749) has the molecular formula C45H81NO2 and a molecular weight of 668.15 g/mol. Its IUPAC name is 3-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name3-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidine
PubChem CID58069749
Molecular FormulaC45H81NO2
Molecular Weight668.15 g/mol
Exact Mass667.63
IUPAC Name3-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CC2CCN(C)C2)O1
InChIInChI=1S/C45H81NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-45(47-42-44(48-45)40-43-36-39-46(3)41-43)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43-44H,4-11,16-17,22-42H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyIPMKUFZFSDCWAE-QYCRHRGJSA-N
XLogP13.85
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.15
LogP ≤ 513.85
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 3-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidine?
The IUPAC name of 3-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidine (CID 58069749) is 3-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidine.
What is the SMILES notation for 3-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidine?
The canonical SMILES for 3-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CC2CCN(C)C2)O1.
What is the InChIKey of 3-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidine?
The InChIKey is IPMKUFZFSDCWAE-QYCRHRGJSA-N. The full InChI is InChI=1S/C45H81NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-45(47-42-44(48-45)40-43-36-39-46(3)41-43)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,43-44H,4-11,16-17,22-42H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.
What are the key properties of 3-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidine?
3-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidine has a molecular weight of 668.15 g/mol, XLogP of 13.85, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-1-methylpyrrolidine is sourced from PubChem (CID 58069749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).