(2R,3R)-1-(dibutylamino)pent-4-ene-2,3-diol

C13H27NO2 — CID 127036800

IUPAC(2R,3R)-1-(dibutylamino)pent-4-ene-2,3-diol
SMILESC=C[C@@H](O)[C@H](O)CN(CCCC)CCCC
InChIInChI=1S/C13H27NO2/c1-4-7-9-14(10-8-5-2)11-13(16)12(15)6-3/h6,12-13,15-16H,3-5,7-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyRWSJLWZZOABDLP-CHWSQXEVSA-N
MW229.36 g/mol
LogP1.80
Rot. Bonds10

About (2R,3R)-1-(dibutylamino)pent-4-ene-2,3-diol

(2R,3R)-1-(dibutylamino)pent-4-ene-2,3-diol (PubChem CID 127036800) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is (2R,3R)-1-(dibutylamino)pent-4-ene-2,3-diol.

Molecular Properties

Compound Name(2R,3R)-1-(dibutylamino)pent-4-ene-2,3-diol
PubChem CID127036800
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name(2R,3R)-1-(dibutylamino)pent-4-ene-2,3-diol
SMILESC=C[C@@H](O)[C@H](O)CN(CCCC)CCCC
InChIInChI=1S/C13H27NO2/c1-4-7-9-14(10-8-5-2)11-13(16)12(15)6-3/h6,12-13,15-16H,3-5,7-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyRWSJLWZZOABDLP-CHWSQXEVSA-N
XLogP1.80
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3R)-1-(dibutylamino)pent-4-ene-2,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(dibutylamino)pent-4-ene-2,3-diol?
The IUPAC name of (2R,3R)-1-(dibutylamino)pent-4-ene-2,3-diol (CID 127036800) is (2R,3R)-1-(dibutylamino)pent-4-ene-2,3-diol.
What is the SMILES notation for (2R,3R)-1-(dibutylamino)pent-4-ene-2,3-diol?
The canonical SMILES for (2R,3R)-1-(dibutylamino)pent-4-ene-2,3-diol is C=C[C@@H](O)[C@H](O)CN(CCCC)CCCC.
What is the InChIKey of (2R,3R)-1-(dibutylamino)pent-4-ene-2,3-diol?
The InChIKey is RWSJLWZZOABDLP-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H27NO2/c1-4-7-9-14(10-8-5-2)11-13(16)12(15)6-3/h6,12-13,15-16H,3-5,7-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of (2R,3R)-1-(dibutylamino)pent-4-ene-2,3-diol?
(2R,3R)-1-(dibutylamino)pent-4-ene-2,3-diol has a molecular weight of 229.36 g/mol, XLogP of 1.80, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(dibutylamino)pent-4-ene-2,3-diol is sourced from PubChem (CID 127036800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).