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

C13H17NO2 — CID 58070207

IUPAC(E,2S,3R)-2-(benzylideneamino)hex-4-ene-1,3-diol
SMILESC/C=C/[C@@H](O)[C@H](CO)/N=C/c1ccccc1
InChIInChI=1S/C13H17NO2/c1-2-6-13(16)12(10-15)14-9-11-7-4-3-5-8-11/h2-9,12-13,15-16H,10H2,1H3/b6-2+,14-9+/t12-,13+/m0/s1
InChIKeyBSZQZCIQAGBLID-CYMDZLQASA-N
MW219.28 g/mol
LogP1.40
Rot. Bonds5

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

(E,2S,3R)-2-(benzylideneamino)hex-4-ene-1,3-diol (PubChem CID 58070207) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (E,2S,3R)-2-(benzylideneamino)hex-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3R)-2-(benzylideneamino)hex-4-ene-1,3-diol
PubChem CID58070207
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(E,2S,3R)-2-(benzylideneamino)hex-4-ene-1,3-diol
SMILESC/C=C/[C@@H](O)[C@H](CO)/N=C/c1ccccc1
InChIInChI=1S/C13H17NO2/c1-2-6-13(16)12(10-15)14-9-11-7-4-3-5-8-11/h2-9,12-13,15-16H,10H2,1H3/b6-2+,14-9+/t12-,13+/m0/s1
InChIKeyBSZQZCIQAGBLID-CYMDZLQASA-N
XLogP1.40
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)hex-4-ene-1,3-diol?
The IUPAC name of (E,2S,3R)-2-(benzylideneamino)hex-4-ene-1,3-diol (CID 58070207) is (E,2S,3R)-2-(benzylideneamino)hex-4-ene-1,3-diol.
What is the SMILES notation for (E,2S,3R)-2-(benzylideneamino)hex-4-ene-1,3-diol?
The canonical SMILES for (E,2S,3R)-2-(benzylideneamino)hex-4-ene-1,3-diol is C/C=C/[C@@H](O)[C@H](CO)/N=C/c1ccccc1.
What is the InChIKey of (E,2S,3R)-2-(benzylideneamino)hex-4-ene-1,3-diol?
The InChIKey is BSZQZCIQAGBLID-CYMDZLQASA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-6-13(16)12(10-15)14-9-11-7-4-3-5-8-11/h2-9,12-13,15-16H,10H2,1H3/b6-2+,14-9+/t12-,13+/m0/s1.
What are the key properties of (E,2S,3R)-2-(benzylideneamino)hex-4-ene-1,3-diol?
(E,2S,3R)-2-(benzylideneamino)hex-4-ene-1,3-diol has a molecular weight of 219.28 g/mol, XLogP of 1.40, 5 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)hex-4-ene-1,3-diol is sourced from PubChem (CID 58070207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).