2-amino-2-octadec-9-enylpropane-1,3-diol

C21H43NO2 — CID 54365112

IUPAC2-amino-2-octadec-9-enylpropane-1,3-diol
SMILESCCCCCCCCC=CCCCCCCCCC(N)(CO)CO
InChIInChI=1S/C21H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22,19-23)20-24/h9-10,23-24H,2-8,11-20,22H2,1H3
InChIKeyUPGCXVXNEQOVMJ-UHFFFAOYSA-N
MW341.58 g/mol
LogP5.10
Rot. Bonds18

About 2-amino-2-octadec-9-enylpropane-1,3-diol

2-amino-2-octadec-9-enylpropane-1,3-diol (PubChem CID 54365112) has the molecular formula C21H43NO2 and a molecular weight of 341.58 g/mol. Its IUPAC name is 2-amino-2-octadec-9-enylpropane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-octadec-9-enylpropane-1,3-diol
PubChem CID54365112
Molecular FormulaC21H43NO2
Molecular Weight341.58 g/mol
Exact Mass341.33
IUPAC Name2-amino-2-octadec-9-enylpropane-1,3-diol
SMILESCCCCCCCCC=CCCCCCCCCC(N)(CO)CO
InChIInChI=1S/C21H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22,19-23)20-24/h9-10,23-24H,2-8,11-20,22H2,1H3
InChIKeyUPGCXVXNEQOVMJ-UHFFFAOYSA-N
XLogP5.10
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.58
LogP ≤ 55.10
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

(E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4,14-tetrol
CID 10572438
(E,3R,4R)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4-triol
CID 10643106
2-Amino-2-(15-fluoro-8-methylidenepentadecyl)propane-1,3-diol
CID 123221513
2-Amino-2-(8-ethylidene-16-fluorohexadecyl)propane-1,3-diol
CID 123288875
2-Amino-2-ethenyloctadecane-1,3-diol
CID 19927065
2-amino-2-[(E)-tetradec-4-enyl]propane-1,3-diol;hydrochloride
CID 21849178
2-amino-2-[(E)-tetradec-4-enyl]propane-1,3-diol
CID 21849179
(E)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4-triol
CID 21849227
(E)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,14-triol
CID 21849305
2-amino-2-[(E)-octadec-2-enyl]propane-1,3-diol
CID 21849399
(E)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,4,14-tetrol
CID 21849403
2-amino-2-[(E)-octadec-9-enyl]propane-1,3-diol;hydrochloride
CID 21849557

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-octadec-9-enylpropane-1,3-diol?
The IUPAC name of 2-amino-2-octadec-9-enylpropane-1,3-diol (CID 54365112) is 2-amino-2-octadec-9-enylpropane-1,3-diol.
What is the SMILES notation for 2-amino-2-octadec-9-enylpropane-1,3-diol?
The canonical SMILES for 2-amino-2-octadec-9-enylpropane-1,3-diol is CCCCCCCCC=CCCCCCCCCC(N)(CO)CO.
What is the InChIKey of 2-amino-2-octadec-9-enylpropane-1,3-diol?
The InChIKey is UPGCXVXNEQOVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22,19-23)20-24/h9-10,23-24H,2-8,11-20,22H2,1H3.
What are the key properties of 2-amino-2-octadec-9-enylpropane-1,3-diol?
2-amino-2-octadec-9-enylpropane-1,3-diol has a molecular weight of 341.58 g/mol, XLogP of 5.10, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-octadec-9-enylpropane-1,3-diol is sourced from PubChem (CID 54365112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).