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

C21H43NO2 — CID 127036661

IUPAC(2R,3R)-1-(hexadecylamino)pent-4-ene-2,3-diol
SMILESC=C[C@@H](O)[C@H](O)CNCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21(24)20(23)4-2/h4,20-24H,2-3,5-19H2,1H3/t20-,21-/m1/s1
InChIKeyXKPJCGLXHSQJSA-NHCUHLMSSA-N
MW341.58 g/mol
LogP4.97
Rot. Bonds19

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

(2R,3R)-1-(hexadecylamino)pent-4-ene-2,3-diol (PubChem CID 127036661) has the molecular formula C21H43NO2 and a molecular weight of 341.58 g/mol. Its IUPAC name is (2R,3R)-1-(hexadecylamino)pent-4-ene-2,3-diol.

Molecular Properties

Compound Name(2R,3R)-1-(hexadecylamino)pent-4-ene-2,3-diol
PubChem CID127036661
Molecular FormulaC21H43NO2
Molecular Weight341.58 g/mol
Exact Mass341.33
IUPAC Name(2R,3R)-1-(hexadecylamino)pent-4-ene-2,3-diol
SMILESC=C[C@@H](O)[C@H](O)CNCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21(24)20(23)4-2/h4,20-24H,2-3,5-19H2,1H3/t20-,21-/m1/s1
InChIKeyXKPJCGLXHSQJSA-NHCUHLMSSA-N
XLogP4.97
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.58
LogP ≤ 54.97
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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Related Compounds

2-(hexadecylamino)ethane-1,1-diol
CID 87604065
2-(pentacosylamino)ethane-1,1-diol
CID 87068456
N-[(2S)-2-ethylbut-3-enyl]nonan-1-amine
CID 11031535
(2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol
CID 159342301
(2R,3R,4R,5R)-6-(tetradecylamino)hexane-1,2,3,4,5-pentol
CID 154326806
2-(heptadecylamino)ethane-1,1-diol;hydrobromide
CID 175162321
(2S)-1-(hexadecylamino)propan-2-ol
CID 96570879
[2-(heptylamino)-1-trihydroxyphosphaniumylethyl]-trihydroxyphosphanium
CID 78225533
2-(octadecylamino)ethane-1,1-diol;hydrate
CID 173098579
1-(octadecylamino)butan-2-ol
CID 174541083
4-(icosylamino)-2-(nonadecylamino)butane-1,3-diol
CID 88682838
1-(pentylamino)propan-2-ol
CID 3016247

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(hexadecylamino)pent-4-ene-2,3-diol?
The IUPAC name of (2R,3R)-1-(hexadecylamino)pent-4-ene-2,3-diol (CID 127036661) is (2R,3R)-1-(hexadecylamino)pent-4-ene-2,3-diol.
What is the SMILES notation for (2R,3R)-1-(hexadecylamino)pent-4-ene-2,3-diol?
The canonical SMILES for (2R,3R)-1-(hexadecylamino)pent-4-ene-2,3-diol is C=C[C@@H](O)[C@H](O)CNCCCCCCCCCCCCCCCC.
What is the InChIKey of (2R,3R)-1-(hexadecylamino)pent-4-ene-2,3-diol?
The InChIKey is XKPJCGLXHSQJSA-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21(24)20(23)4-2/h4,20-24H,2-3,5-19H2,1H3/t20-,21-/m1/s1.
What are the key properties of (2R,3R)-1-(hexadecylamino)pent-4-ene-2,3-diol?
(2R,3R)-1-(hexadecylamino)pent-4-ene-2,3-diol has a molecular weight of 341.58 g/mol, XLogP of 4.97, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(hexadecylamino)pent-4-ene-2,3-diol is sourced from PubChem (CID 127036661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).