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

C26H53NO2 — CID 16759361

IUPAC(E,2S,3R)-2-(octylamino)octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NCCCCCCCC
InChIInChI=1S/C26H53NO2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-26(29)25(24-28)27-23-21-19-10-8-6-4-2/h20,22,25-29H,3-19,21,23-24H2,1-2H3/b22-20+/t25-,26+/m0/s1
InChIKeyCSRGRGSMEUKQSD-XQAXIDAFSA-N
MW411.72 g/mol
LogP6.92
Rot. Bonds23

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

(E,2S,3R)-2-(octylamino)octadec-4-ene-1,3-diol (PubChem CID 16759361) has the molecular formula C26H53NO2 and a molecular weight of 411.72 g/mol. Its IUPAC name is (E,2S,3R)-2-(octylamino)octadec-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3R)-2-(octylamino)octadec-4-ene-1,3-diol
PubChem CID16759361
Molecular FormulaC26H53NO2
Molecular Weight411.72 g/mol
Exact Mass411.41
IUPAC Name(E,2S,3R)-2-(octylamino)octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NCCCCCCCC
InChIInChI=1S/C26H53NO2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-26(29)25(24-28)27-23-21-19-10-8-6-4-2/h20,22,25-29H,3-19,21,23-24H2,1-2H3/b22-20+/t25-,26+/m0/s1
InChIKeyCSRGRGSMEUKQSD-XQAXIDAFSA-N
XLogP6.92
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,2S,3R)-2-(octylamino)octadec-4-ene-1,3-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 (E,2S,3R)-2-(octylamino)octadec-4-ene-1,3-diol?
The IUPAC name of (E,2S,3R)-2-(octylamino)octadec-4-ene-1,3-diol (CID 16759361) is (E,2S,3R)-2-(octylamino)octadec-4-ene-1,3-diol.
What is the SMILES notation for (E,2S,3R)-2-(octylamino)octadec-4-ene-1,3-diol?
The canonical SMILES for (E,2S,3R)-2-(octylamino)octadec-4-ene-1,3-diol is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NCCCCCCCC.
What is the InChIKey of (E,2S,3R)-2-(octylamino)octadec-4-ene-1,3-diol?
The InChIKey is CSRGRGSMEUKQSD-XQAXIDAFSA-N. The full InChI is InChI=1S/C26H53NO2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-26(29)25(24-28)27-23-21-19-10-8-6-4-2/h20,22,25-29H,3-19,21,23-24H2,1-2H3/b22-20+/t25-,26+/m0/s1.
What are the key properties of (E,2S,3R)-2-(octylamino)octadec-4-ene-1,3-diol?
(E,2S,3R)-2-(octylamino)octadec-4-ene-1,3-diol has a molecular weight of 411.72 g/mol, XLogP of 6.92, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-(octylamino)octadec-4-ene-1,3-diol is sourced from PubChem (CID 16759361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).