(E,2S,3R)-2-(benzylideneamino)octadec-4-ene-1,3-diol

C25H41NO2 — CID 46870770

IUPAC(E,2S,3R)-2-(benzylideneamino)octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)/N=C/c1ccccc1
InChIInChI=1S/C25H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)24(22-27)26-21-23-18-15-14-16-19-23/h14-21,24-25,27-28H,2-13,22H2,1H3/b20-17+,26-21+/t24-,25+/m0/s1
InChIKeyKJBSNWUKYBNCIG-PZJXDUEISA-N
MW387.61 g/mol
LogP6.08
Rot. Bonds17

About (E,2S,3R)-2-(benzylideneamino)octadec-4-ene-1,3-diol

(E,2S,3R)-2-(benzylideneamino)octadec-4-ene-1,3-diol (PubChem CID 46870770) has the molecular formula C25H41NO2 and a molecular weight of 387.61 g/mol. Its IUPAC name is (E,2S,3R)-2-(benzylideneamino)octadec-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3R)-2-(benzylideneamino)octadec-4-ene-1,3-diol
PubChem CID46870770
Molecular FormulaC25H41NO2
Molecular Weight387.61 g/mol
Exact Mass387.31
IUPAC Name(E,2S,3R)-2-(benzylideneamino)octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)/N=C/c1ccccc1
InChIInChI=1S/C25H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)24(22-27)26-21-23-18-15-14-16-19-23/h14-21,24-25,27-28H,2-13,22H2,1H3/b20-17+,26-21+/t24-,25+/m0/s1
InChIKeyKJBSNWUKYBNCIG-PZJXDUEISA-N
XLogP6.08
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-2-(benzylideneamino)octadec-4-ene-1,3-diol?
The IUPAC name of (E,2S,3R)-2-(benzylideneamino)octadec-4-ene-1,3-diol (CID 46870770) is (E,2S,3R)-2-(benzylideneamino)octadec-4-ene-1,3-diol.
What is the SMILES notation for (E,2S,3R)-2-(benzylideneamino)octadec-4-ene-1,3-diol?
The canonical SMILES for (E,2S,3R)-2-(benzylideneamino)octadec-4-ene-1,3-diol is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)/N=C/c1ccccc1.
What is the InChIKey of (E,2S,3R)-2-(benzylideneamino)octadec-4-ene-1,3-diol?
The InChIKey is KJBSNWUKYBNCIG-PZJXDUEISA-N. The full InChI is InChI=1S/C25H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)24(22-27)26-21-23-18-15-14-16-19-23/h14-21,24-25,27-28H,2-13,22H2,1H3/b20-17+,26-21+/t24-,25+/m0/s1.
What are the key properties of (E,2S,3R)-2-(benzylideneamino)octadec-4-ene-1,3-diol?
(E,2S,3R)-2-(benzylideneamino)octadec-4-ene-1,3-diol has a molecular weight of 387.61 g/mol, XLogP of 6.08, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-(benzylideneamino)octadec-4-ene-1,3-diol is sourced from PubChem (CID 46870770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).