(2S)-N-ethyl-2-[(11Z,14Z)-icosa-11,14-dienoxy]propan-1-amine

C25H49NO — CID 88888771

IUPAC(2S)-N-ethyl-2-[(11Z,14Z)-icosa-11,14-dienoxy]propan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCO[C@@H](C)CNCC
InChIInChI=1S/C25H49NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-25(3)24-26-5-2/h9-10,12-13,25-26H,4-8,11,14-24H2,1-3H3/b10-9-,13-12-/t25-/m0/s1
InChIKeyWXRJOSMXBQWJOI-YMVLYFQPSA-N
MW379.67 g/mol
LogP7.59
Rot. Bonds21

About (2S)-N-ethyl-2-[(11Z,14Z)-icosa-11,14-dienoxy]propan-1-amine

(2S)-N-ethyl-2-[(11Z,14Z)-icosa-11,14-dienoxy]propan-1-amine (PubChem CID 88888771) has the molecular formula C25H49NO and a molecular weight of 379.67 g/mol. Its IUPAC name is (2S)-N-ethyl-2-[(11Z,14Z)-icosa-11,14-dienoxy]propan-1-amine.

Molecular Properties

Compound Name(2S)-N-ethyl-2-[(11Z,14Z)-icosa-11,14-dienoxy]propan-1-amine
PubChem CID88888771
Molecular FormulaC25H49NO
Molecular Weight379.67 g/mol
Exact Mass379.38
IUPAC Name(2S)-N-ethyl-2-[(11Z,14Z)-icosa-11,14-dienoxy]propan-1-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCO[C@@H](C)CNCC
InChIInChI=1S/C25H49NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-25(3)24-26-5-2/h9-10,12-13,25-26H,4-8,11,14-24H2,1-3H3/b10-9-,13-12-/t25-/m0/s1
InChIKeyWXRJOSMXBQWJOI-YMVLYFQPSA-N
XLogP7.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.67
LogP ≤ 57.59
H-Bond Donors ≤ 51
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 (2S)-N-ethyl-2-[(11Z,14Z)-icosa-11,14-dienoxy]propan-1-amine?
The IUPAC name of (2S)-N-ethyl-2-[(11Z,14Z)-icosa-11,14-dienoxy]propan-1-amine (CID 88888771) is (2S)-N-ethyl-2-[(11Z,14Z)-icosa-11,14-dienoxy]propan-1-amine.
What is the SMILES notation for (2S)-N-ethyl-2-[(11Z,14Z)-icosa-11,14-dienoxy]propan-1-amine?
The canonical SMILES for (2S)-N-ethyl-2-[(11Z,14Z)-icosa-11,14-dienoxy]propan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCCCO[C@@H](C)CNCC.
What is the InChIKey of (2S)-N-ethyl-2-[(11Z,14Z)-icosa-11,14-dienoxy]propan-1-amine?
The InChIKey is WXRJOSMXBQWJOI-YMVLYFQPSA-N. The full InChI is InChI=1S/C25H49NO/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-25(3)24-26-5-2/h9-10,12-13,25-26H,4-8,11,14-24H2,1-3H3/b10-9-,13-12-/t25-/m0/s1.
What are the key properties of (2S)-N-ethyl-2-[(11Z,14Z)-icosa-11,14-dienoxy]propan-1-amine?
(2S)-N-ethyl-2-[(11Z,14Z)-icosa-11,14-dienoxy]propan-1-amine has a molecular weight of 379.67 g/mol, XLogP of 7.59, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-2-[(11Z,14Z)-icosa-11,14-dienoxy]propan-1-amine is sourced from PubChem (CID 88888771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).