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

C43H79NO2 — CID 46219997

IUPAC3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCC1OC(C)(CCCN(C)C)OC1CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C43H79NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-41-42(46-43(3,45-41)39-36-40-44(4)5)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,41-42H,6-13,18-19,24-40H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
InChIKeyAKHBERNBSOFTLS-ZPPAUJSGSA-N
MW642.11 g/mol
LogP13.46
Rot. Bonds32

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

3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine (PubChem CID 46219997) has the molecular formula C43H79NO2 and a molecular weight of 642.11 g/mol. Its IUPAC name is 3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine
PubChem CID46219997
Molecular FormulaC43H79NO2
Molecular Weight642.11 g/mol
Exact Mass641.61
IUPAC Name3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCC1OC(C)(CCCN(C)C)OC1CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C43H79NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-41-42(46-43(3,45-41)39-36-40-44(4)5)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,41-42H,6-13,18-19,24-40H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
InChIKeyAKHBERNBSOFTLS-ZPPAUJSGSA-N
XLogP13.46
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.11
LogP ≤ 513.46
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-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine (CID 46219997) is 3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCC1OC(C)(CCCN(C)C)OC1CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of 3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is AKHBERNBSOFTLS-ZPPAUJSGSA-N. The full InChI is InChI=1S/C43H79NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-41-42(46-43(3,45-41)39-36-40-44(4)5)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,41-42H,6-13,18-19,24-40H2,1-5H3/b16-14-,17-15-,22-20-,23-21-.
What are the key properties of 3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine?
3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 642.11 g/mol, XLogP of 13.46, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 46219997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).