(E,2S,3S)-2-aminooctadec-4-ene-1,3-diol

C18H37NO2 — CID 11130338

IUPAC(E,2S,3S)-2-aminooctadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](N)CO
InChIInChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18-/m0/s1
InChIKeyWWUZIQQURGPMPG-DNWQSSKHSA-N
MW299.50 g/mol
LogP3.92
Rot. Bonds15

About (E,2S,3S)-2-aminooctadec-4-ene-1,3-diol

(E,2S,3S)-2-aminooctadec-4-ene-1,3-diol (PubChem CID 11130338) has the molecular formula C18H37NO2 and a molecular weight of 299.50 g/mol. Its IUPAC name is (E,2S,3S)-2-aminooctadec-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3S)-2-aminooctadec-4-ene-1,3-diol
PubChem CID11130338
Molecular FormulaC18H37NO2
Molecular Weight299.50 g/mol
Exact Mass299.28
IUPAC Name(E,2S,3S)-2-aminooctadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](N)CO
InChIInChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18-/m0/s1
InChIKeyWWUZIQQURGPMPG-DNWQSSKHSA-N
XLogP3.92
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.50
LogP ≤ 53.92
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,3S)-2-aminooctadec-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,3S)-2-aminooctadec-4-ene-1,3-diol?
The IUPAC name of (E,2S,3S)-2-aminooctadec-4-ene-1,3-diol (CID 11130338) is (E,2S,3S)-2-aminooctadec-4-ene-1,3-diol.
What is the SMILES notation for (E,2S,3S)-2-aminooctadec-4-ene-1,3-diol?
The canonical SMILES for (E,2S,3S)-2-aminooctadec-4-ene-1,3-diol is CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](N)CO.
What is the InChIKey of (E,2S,3S)-2-aminooctadec-4-ene-1,3-diol?
The InChIKey is WWUZIQQURGPMPG-DNWQSSKHSA-N. The full InChI is InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18-/m0/s1.
What are the key properties of (E,2S,3S)-2-aminooctadec-4-ene-1,3-diol?
(E,2S,3S)-2-aminooctadec-4-ene-1,3-diol has a molecular weight of 299.50 g/mol, XLogP of 3.92, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-2-aminooctadec-4-ene-1,3-diol is sourced from PubChem (CID 11130338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).