3-[(2Z,6E)-6-(iodomethyl)-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine

C19H36INO — CID 170054254

IUPAC3-[(2Z,6E)-6-(iodomethyl)-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine
SMILESCCCCC/C=C(/CI)CC/C=C(/C)COCCCN(C)C
InChIInChI=1S/C19H36INO/c1-5-6-7-8-12-19(16-20)13-9-11-18(2)17-22-15-10-14-21(3)4/h11-12H,5-10,13-17H2,1-4H3/b18-11-,19-12+
InChIKeyXFPQQINRKCULCX-VHVWWYSBSA-N
MW421.41 g/mol
LogP5.62
Rot. Bonds14

About 3-[(2Z,6E)-6-(iodomethyl)-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine

3-[(2Z,6E)-6-(iodomethyl)-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine (PubChem CID 170054254) has the molecular formula C19H36INO and a molecular weight of 421.41 g/mol. Its IUPAC name is 3-[(2Z,6E)-6-(iodomethyl)-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[(2Z,6E)-6-(iodomethyl)-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine
PubChem CID170054254
Molecular FormulaC19H36INO
Molecular Weight421.41 g/mol
Exact Mass421.18
IUPAC Name3-[(2Z,6E)-6-(iodomethyl)-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine
SMILESCCCCC/C=C(/CI)CC/C=C(/C)COCCCN(C)C
InChIInChI=1S/C19H36INO/c1-5-6-7-8-12-19(16-20)13-9-11-18(2)17-22-15-10-14-21(3)4/h11-12H,5-10,13-17H2,1-4H3/b18-11-,19-12+
InChIKeyXFPQQINRKCULCX-VHVWWYSBSA-N
XLogP5.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.41
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,6E)-6-(iodomethyl)-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[(2Z,6E)-6-(iodomethyl)-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine (CID 170054254) is 3-[(2Z,6E)-6-(iodomethyl)-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[(2Z,6E)-6-(iodomethyl)-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[(2Z,6E)-6-(iodomethyl)-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine is CCCCC/C=C(/CI)CC/C=C(/C)COCCCN(C)C.
What is the InChIKey of 3-[(2Z,6E)-6-(iodomethyl)-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is XFPQQINRKCULCX-VHVWWYSBSA-N. The full InChI is InChI=1S/C19H36INO/c1-5-6-7-8-12-19(16-20)13-9-11-18(2)17-22-15-10-14-21(3)4/h11-12H,5-10,13-17H2,1-4H3/b18-11-,19-12+.
What are the key properties of 3-[(2Z,6E)-6-(iodomethyl)-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine?
3-[(2Z,6E)-6-(iodomethyl)-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 421.41 g/mol, XLogP of 5.62, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,6E)-6-(iodomethyl)-2-methyldodeca-2,6-dienoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 170054254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).