2-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine

C42H77NO2 — CID 46219767

IUPAC2-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCC1OC(C)(CCN(C)C)OC1CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C42H77NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-41(45-42(3,44-40)38-39-43(4)5)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,40-41H,6-13,18-19,24-39H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
InChIKeySFRWWPBTHLICHU-ZPPAUJSGSA-N
MW628.08 g/mol
LogP13.07
Rot. Bonds31

About 2-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine

2-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine (PubChem CID 46219767) has the molecular formula C42H77NO2 and a molecular weight of 628.08 g/mol. Its IUPAC name is 2-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine
PubChem CID46219767
Molecular FormulaC42H77NO2
Molecular Weight628.08 g/mol
Exact Mass627.60
IUPAC Name2-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCC1OC(C)(CCN(C)C)OC1CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C42H77NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-41(45-42(3,44-40)38-39-43(4)5)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,40-41H,6-13,18-19,24-39H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
InChIKeySFRWWPBTHLICHU-ZPPAUJSGSA-N
XLogP13.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.08
LogP ≤ 513.07
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-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine (CID 46219767) is 2-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine is CCCCC/C=C\C/C=C\CCCCCCCC1OC(C)(CCN(C)C)OC1CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of 2-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine?
The InChIKey is SFRWWPBTHLICHU-ZPPAUJSGSA-N. The full InChI is InChI=1S/C42H77NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-41(45-42(3,44-40)38-39-43(4)5)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,40-41H,6-13,18-19,24-39H2,1-5H3/b16-14-,17-15-,22-20-,23-21-.
What are the key properties of 2-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine?
2-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine has a molecular weight of 628.08 g/mol, XLogP of 13.07, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 46219767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).