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

C36H73NO2 — CID 10280875

IUPAC(E,2S,3R)-2-(octadecylamino)octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H73NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-37-35(34-38)36(39)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h30,32,35-39H,3-29,31,33-34H2,1-2H3/b32-30+/t35-,36+/m0/s1
InChIKeyFJTJVKCLPRFYFO-RQDJVNCUSA-N
MW551.99 g/mol
LogP10.82
Rot. Bonds33

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

(E,2S,3R)-2-(octadecylamino)octadec-4-ene-1,3-diol (PubChem CID 10280875) has the molecular formula C36H73NO2 and a molecular weight of 551.99 g/mol. Its IUPAC name is (E,2S,3R)-2-(octadecylamino)octadec-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3R)-2-(octadecylamino)octadec-4-ene-1,3-diol
PubChem CID10280875
Molecular FormulaC36H73NO2
Molecular Weight551.99 g/mol
Exact Mass551.56
IUPAC Name(E,2S,3R)-2-(octadecylamino)octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H73NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-37-35(34-38)36(39)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h30,32,35-39H,3-29,31,33-34H2,1-2H3/b32-30+/t35-,36+/m0/s1
InChIKeyFJTJVKCLPRFYFO-RQDJVNCUSA-N
XLogP10.82
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.99
LogP ≤ 510.82
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-(octadecylamino)octadec-4-ene-1,3-diol?
The IUPAC name of (E,2S,3R)-2-(octadecylamino)octadec-4-ene-1,3-diol (CID 10280875) is (E,2S,3R)-2-(octadecylamino)octadec-4-ene-1,3-diol.
What is the SMILES notation for (E,2S,3R)-2-(octadecylamino)octadec-4-ene-1,3-diol?
The canonical SMILES for (E,2S,3R)-2-(octadecylamino)octadec-4-ene-1,3-diol is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (E,2S,3R)-2-(octadecylamino)octadec-4-ene-1,3-diol?
The InChIKey is FJTJVKCLPRFYFO-RQDJVNCUSA-N. The full InChI is InChI=1S/C36H73NO2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-37-35(34-38)36(39)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h30,32,35-39H,3-29,31,33-34H2,1-2H3/b32-30+/t35-,36+/m0/s1.
What are the key properties of (E,2S,3R)-2-(octadecylamino)octadec-4-ene-1,3-diol?
(E,2S,3R)-2-(octadecylamino)octadec-4-ene-1,3-diol has a molecular weight of 551.99 g/mol, XLogP of 10.82, 33 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-(octadecylamino)octadec-4-ene-1,3-diol is sourced from PubChem (CID 10280875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).