(E)-3-[(11Z,14Z)-2-decylicosa-11,14-dienoxy]-N,N-dimethylprop-2-en-1-amine

C35H67NO — CID 58069632

IUPAC(E)-3-[(11Z,14Z)-2-decylicosa-11,14-dienoxy]-N,N-dimethylprop-2-en-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCCCC)CO/C=C/CN(C)C
InChIInChI=1S/C35H67NO/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-31-35(34-37-33-29-32-36(3)4)30-27-25-23-14-12-10-8-6-2/h13,15,17-18,29,33,35H,5-12,14,16,19-28,30-32,34H2,1-4H3/b15-13-,18-17-,33-29+
InChIKeyTUUNDJWAKKXOGK-ORXSWYHQSA-N
MW517.93 g/mol
LogP11.43
Rot. Bonds29

About (E)-3-[(11Z,14Z)-2-decylicosa-11,14-dienoxy]-N,N-dimethylprop-2-en-1-amine

(E)-3-[(11Z,14Z)-2-decylicosa-11,14-dienoxy]-N,N-dimethylprop-2-en-1-amine (PubChem CID 58069632) has the molecular formula C35H67NO and a molecular weight of 517.93 g/mol. Its IUPAC name is (E)-3-[(11Z,14Z)-2-decylicosa-11,14-dienoxy]-N,N-dimethylprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[(11Z,14Z)-2-decylicosa-11,14-dienoxy]-N,N-dimethylprop-2-en-1-amine
PubChem CID58069632
Molecular FormulaC35H67NO
Molecular Weight517.93 g/mol
Exact Mass517.52
IUPAC Name(E)-3-[(11Z,14Z)-2-decylicosa-11,14-dienoxy]-N,N-dimethylprop-2-en-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCCCC)CO/C=C/CN(C)C
InChIInChI=1S/C35H67NO/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-31-35(34-37-33-29-32-36(3)4)30-27-25-23-14-12-10-8-6-2/h13,15,17-18,29,33,35H,5-12,14,16,19-28,30-32,34H2,1-4H3/b15-13-,18-17-,33-29+
InChIKeyTUUNDJWAKKXOGK-ORXSWYHQSA-N
XLogP11.43
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.93
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (E)-3-[(11Z,14Z)-2-decylicosa-11,14-dienoxy]-N,N-dimethylprop-2-en-1-amine?
The IUPAC name of (E)-3-[(11Z,14Z)-2-decylicosa-11,14-dienoxy]-N,N-dimethylprop-2-en-1-amine (CID 58069632) is (E)-3-[(11Z,14Z)-2-decylicosa-11,14-dienoxy]-N,N-dimethylprop-2-en-1-amine.
What is the SMILES notation for (E)-3-[(11Z,14Z)-2-decylicosa-11,14-dienoxy]-N,N-dimethylprop-2-en-1-amine?
The canonical SMILES for (E)-3-[(11Z,14Z)-2-decylicosa-11,14-dienoxy]-N,N-dimethylprop-2-en-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCCCC)CO/C=C/CN(C)C.
What is the InChIKey of (E)-3-[(11Z,14Z)-2-decylicosa-11,14-dienoxy]-N,N-dimethylprop-2-en-1-amine?
The InChIKey is TUUNDJWAKKXOGK-ORXSWYHQSA-N. The full InChI is InChI=1S/C35H67NO/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-31-35(34-37-33-29-32-36(3)4)30-27-25-23-14-12-10-8-6-2/h13,15,17-18,29,33,35H,5-12,14,16,19-28,30-32,34H2,1-4H3/b15-13-,18-17-,33-29+.
What are the key properties of (E)-3-[(11Z,14Z)-2-decylicosa-11,14-dienoxy]-N,N-dimethylprop-2-en-1-amine?
(E)-3-[(11Z,14Z)-2-decylicosa-11,14-dienoxy]-N,N-dimethylprop-2-en-1-amine has a molecular weight of 517.93 g/mol, XLogP of 11.43, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(11Z,14Z)-2-decylicosa-11,14-dienoxy]-N,N-dimethylprop-2-en-1-amine is sourced from PubChem (CID 58069632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).