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

C42H77NO2 — CID 46219998

IUPAC3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCC1OC(CCCN(C)C)OC1CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C42H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-41(45-42(44-40)38-35-39-43(3)4)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40-42H,5-12,17-18,23-39H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyGROUMWJWCLCZLY-KWXKLSQISA-N
MW628.08 g/mol
LogP13.07
Rot. Bonds32

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

3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine (PubChem CID 46219998) has the molecular formula C42H77NO2 and a molecular weight of 628.08 g/mol. Its IUPAC name is 3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine
PubChem CID46219998
Molecular FormulaC42H77NO2
Molecular Weight628.08 g/mol
Exact Mass627.60
IUPAC Name3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCC1OC(CCCN(C)C)OC1CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C42H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-41(45-42(44-40)38-35-39-43(3)4)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40-42H,5-12,17-18,23-39H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyGROUMWJWCLCZLY-KWXKLSQISA-N
XLogP13.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
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 3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine (CID 46219998) is 3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-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]-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCC1OC(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]-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is GROUMWJWCLCZLY-KWXKLSQISA-N. The full InChI is InChI=1S/C42H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40-41(45-42(44-40)38-35-39-43(3)4)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40-42H,5-12,17-18,23-39H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine?
3-[4,5-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 628.08 g/mol, XLogP of 13.07, 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]-1,3-dioxolan-2-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 46219998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).