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

C16H33NO2 — CID 14767871

IUPAC(E,2S,3R)-2-aminohexadec-4-ene-1,3-diol
SMILESCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h12-13,15-16,18-19H,2-11,14,17H2,1H3/b13-12+/t15-,16+/m0/s1
InChIKeyBTUSGZZCQZACPT-YYZTVXDQSA-N
MW271.44 g/mol
LogP3.14
Rot. Bonds13

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

(E,2S,3R)-2-aminohexadec-4-ene-1,3-diol (PubChem CID 14767871) has the molecular formula C16H33NO2 and a molecular weight of 271.44 g/mol. Its IUPAC name is (E,2S,3R)-2-aminohexadec-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3R)-2-aminohexadec-4-ene-1,3-diol
PubChem CID14767871
Molecular FormulaC16H33NO2
Molecular Weight271.44 g/mol
Exact Mass271.25
IUPAC Name(E,2S,3R)-2-aminohexadec-4-ene-1,3-diol
SMILESCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h12-13,15-16,18-19H,2-11,14,17H2,1H3/b13-12+/t15-,16+/m0/s1
InChIKeyBTUSGZZCQZACPT-YYZTVXDQSA-N
XLogP3.14
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.44
LogP ≤ 53.14
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'}

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Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-2-aminohexadec-4-ene-1,3-diol?
The IUPAC name of (E,2S,3R)-2-aminohexadec-4-ene-1,3-diol (CID 14767871) is (E,2S,3R)-2-aminohexadec-4-ene-1,3-diol.
What is the SMILES notation for (E,2S,3R)-2-aminohexadec-4-ene-1,3-diol?
The canonical SMILES for (E,2S,3R)-2-aminohexadec-4-ene-1,3-diol is CCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO.
What is the InChIKey of (E,2S,3R)-2-aminohexadec-4-ene-1,3-diol?
The InChIKey is BTUSGZZCQZACPT-YYZTVXDQSA-N. The full InChI is InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h12-13,15-16,18-19H,2-11,14,17H2,1H3/b13-12+/t15-,16+/m0/s1.
What are the key properties of (E,2S,3R)-2-aminohexadec-4-ene-1,3-diol?
(E,2S,3R)-2-aminohexadec-4-ene-1,3-diol has a molecular weight of 271.44 g/mol, XLogP of 3.14, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-aminohexadec-4-ene-1,3-diol is sourced from PubChem (CID 14767871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).