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

C17H35NO2 — CID 5283557

IUPAC(E,2S,3R)-2-aminoheptadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h13-14,16-17,19-20H,2-12,15,18H2,1H3/b14-13+/t16-,17+/m0/s1
InChIKeyRBEJCQPPFCKTRZ-LHMZYYNSSA-N
MW285.47 g/mol
LogP3.53
Rot. Bonds14

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

(E,2S,3R)-2-aminoheptadec-4-ene-1,3-diol (PubChem CID 5283557) has the molecular formula C17H35NO2 and a molecular weight of 285.47 g/mol. Its IUPAC name is (E,2S,3R)-2-aminoheptadec-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3R)-2-aminoheptadec-4-ene-1,3-diol
PubChem CID5283557
Molecular FormulaC17H35NO2
Molecular Weight285.47 g/mol
Exact Mass285.27
IUPAC Name(E,2S,3R)-2-aminoheptadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h13-14,16-17,19-20H,2-12,15,18H2,1H3/b14-13+/t16-,17+/m0/s1
InChIKeyRBEJCQPPFCKTRZ-LHMZYYNSSA-N
XLogP3.53
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.47
LogP ≤ 53.53
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-aminoheptadec-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-aminoheptadec-4-ene-1,3-diol?
The IUPAC name of (E,2S,3R)-2-aminoheptadec-4-ene-1,3-diol (CID 5283557) is (E,2S,3R)-2-aminoheptadec-4-ene-1,3-diol.
What is the SMILES notation for (E,2S,3R)-2-aminoheptadec-4-ene-1,3-diol?
The canonical SMILES for (E,2S,3R)-2-aminoheptadec-4-ene-1,3-diol is CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO.
What is the InChIKey of (E,2S,3R)-2-aminoheptadec-4-ene-1,3-diol?
The InChIKey is RBEJCQPPFCKTRZ-LHMZYYNSSA-N. The full InChI is InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h13-14,16-17,19-20H,2-12,15,18H2,1H3/b14-13+/t16-,17+/m0/s1.
What are the key properties of (E,2S,3R)-2-aminoheptadec-4-ene-1,3-diol?
(E,2S,3R)-2-aminoheptadec-4-ene-1,3-diol has a molecular weight of 285.47 g/mol, XLogP of 3.53, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-aminoheptadec-4-ene-1,3-diol is sourced from PubChem (CID 5283557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).