2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine

C44H79NO2 — CID 46219888

IUPAC2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCC1OC2(CCC(N(C)C)CC2)OC1CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C44H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-43(47-44(46-42)39-37-41(38-40-44)45(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-43H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyIGCWDOGUVGVARO-KWXKLSQISA-N
MW654.12 g/mol
LogP13.60
Rot. Bonds29

About 2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine

2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 46219888) has the molecular formula C44H79NO2 and a molecular weight of 654.12 g/mol. Its IUPAC name is 2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound Name2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID46219888
Molecular FormulaC44H79NO2
Molecular Weight654.12 g/mol
Exact Mass653.61
IUPAC Name2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCC1OC2(CCC(N(C)C)CC2)OC1CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C44H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-43(47-44(46-42)39-37-41(38-40-44)45(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-43H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyIGCWDOGUVGVARO-KWXKLSQISA-N
XLogP13.60
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.12
LogP ≤ 513.60
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'}

Analyze 2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of 2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine (CID 46219888) is 2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for 2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for 2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine is CCCCC/C=C\C/C=C\CCCCCCCC1OC2(CCC(N(C)C)CC2)OC1CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of 2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is IGCWDOGUVGVARO-KWXKLSQISA-N. The full InChI is InChI=1S/C44H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-43(47-44(46-42)39-37-41(38-40-44)45(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-43H,5-12,17-18,23-40H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine?
2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 654.12 g/mol, XLogP of 13.60, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-N,N-dimethyl-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 46219888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).