1-[5-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]-N,N-dimethylmethanamine

C42H77NO — CID 70993703

IUPAC1-[5-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]-N,N-dimethylmethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCC/C=C\C/C=C\CCCCC)CC(CN(C)C)CO1
InChIInChI=1S/C42H77NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(38-41(40-44-42)39-43(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyJTMOAIMRWGNWGC-KWXKLSQISA-N
MW612.08 g/mol
LogP13.34
Rot. Bonds31

About 1-[5-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]-N,N-dimethylmethanamine

1-[5-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]-N,N-dimethylmethanamine (PubChem CID 70993703) has the molecular formula C42H77NO and a molecular weight of 612.08 g/mol. Its IUPAC name is 1-[5-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]-N,N-dimethylmethanamine
PubChem CID70993703
Molecular FormulaC42H77NO
Molecular Weight612.08 g/mol
Exact Mass611.60
IUPAC Name1-[5-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]-N,N-dimethylmethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCC/C=C\C/C=C\CCCCC)CC(CN(C)C)CO1
InChIInChI=1S/C42H77NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(38-41(40-44-42)39-43(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyJTMOAIMRWGNWGC-KWXKLSQISA-N
XLogP13.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.08
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[5-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]-N,N-dimethylmethanamine (CID 70993703) is 1-[5-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]-N,N-dimethylmethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCC/C=C\C/C=C\CCCCC)CC(CN(C)C)CO1.
What is the InChIKey of 1-[5-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]-N,N-dimethylmethanamine?
The InChIKey is JTMOAIMRWGNWGC-KWXKLSQISA-N. The full InChI is InChI=1S/C42H77NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(38-41(40-44-42)39-43(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 1-[5-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]-N,N-dimethylmethanamine?
1-[5-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]-N,N-dimethylmethanamine has a molecular weight of 612.08 g/mol, XLogP of 13.34, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 70993703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).