1-[[(3E,5Z)-3-ethylocta-3,5,7-trienyl]-methylamino]ethanol

C13H23NO — CID 134388192

IUPAC1-[[(3E,5Z)-3-ethylocta-3,5,7-trienyl]-methylamino]ethanol
SMILESC=C/C=C\C=C(/CC)CCN(C)C(C)O
InChIInChI=1S/C13H23NO/c1-5-7-8-9-13(6-2)10-11-14(4)12(3)15/h5,7-9,12,15H,1,6,10-11H2,2-4H3/b8-7-,13-9+
InChIKeyPUKFYZYBUZVDKN-XTYDYKDCSA-N
MW209.33 g/mol
LogP2.73
Rot. Bonds7

About 1-[[(3E,5Z)-3-ethylocta-3,5,7-trienyl]-methylamino]ethanol

1-[[(3E,5Z)-3-ethylocta-3,5,7-trienyl]-methylamino]ethanol (PubChem CID 134388192) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-[[(3E,5Z)-3-ethylocta-3,5,7-trienyl]-methylamino]ethanol.

Molecular Properties

Compound Name1-[[(3E,5Z)-3-ethylocta-3,5,7-trienyl]-methylamino]ethanol
PubChem CID134388192
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-[[(3E,5Z)-3-ethylocta-3,5,7-trienyl]-methylamino]ethanol
SMILESC=C/C=C\C=C(/CC)CCN(C)C(C)O
InChIInChI=1S/C13H23NO/c1-5-7-8-9-13(6-2)10-11-14(4)12(3)15/h5,7-9,12,15H,1,6,10-11H2,2-4H3/b8-7-,13-9+
InChIKeyPUKFYZYBUZVDKN-XTYDYKDCSA-N
XLogP2.73
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3E,5Z)-3-ethylocta-3,5,7-trienyl]-methylamino]ethanol?
The IUPAC name of 1-[[(3E,5Z)-3-ethylocta-3,5,7-trienyl]-methylamino]ethanol (CID 134388192) is 1-[[(3E,5Z)-3-ethylocta-3,5,7-trienyl]-methylamino]ethanol.
What is the SMILES notation for 1-[[(3E,5Z)-3-ethylocta-3,5,7-trienyl]-methylamino]ethanol?
The canonical SMILES for 1-[[(3E,5Z)-3-ethylocta-3,5,7-trienyl]-methylamino]ethanol is C=C/C=C\C=C(/CC)CCN(C)C(C)O.
What is the InChIKey of 1-[[(3E,5Z)-3-ethylocta-3,5,7-trienyl]-methylamino]ethanol?
The InChIKey is PUKFYZYBUZVDKN-XTYDYKDCSA-N. The full InChI is InChI=1S/C13H23NO/c1-5-7-8-9-13(6-2)10-11-14(4)12(3)15/h5,7-9,12,15H,1,6,10-11H2,2-4H3/b8-7-,13-9+.
What are the key properties of 1-[[(3E,5Z)-3-ethylocta-3,5,7-trienyl]-methylamino]ethanol?
1-[[(3E,5Z)-3-ethylocta-3,5,7-trienyl]-methylamino]ethanol has a molecular weight of 209.33 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3E,5Z)-3-ethylocta-3,5,7-trienyl]-methylamino]ethanol is sourced from PubChem (CID 134388192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).