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

C34H69NO2 — CID 11511996

IUPAC(E,2S,3R)-2-(hexadecylamino)octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C34H69NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-33(32-36)34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-37H,3-27,29,31-32H2,1-2H3/b30-28+/t33-,34+/m0/s1
InChIKeyNOQIQPOXJIZHAT-QKSCFGQVSA-N
MW523.93 g/mol
LogP10.04
Rot. Bonds31

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

(E,2S,3R)-2-(hexadecylamino)octadec-4-ene-1,3-diol (PubChem CID 11511996) has the molecular formula C34H69NO2 and a molecular weight of 523.93 g/mol. Its IUPAC name is (E,2S,3R)-2-(hexadecylamino)octadec-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3R)-2-(hexadecylamino)octadec-4-ene-1,3-diol
PubChem CID11511996
Molecular FormulaC34H69NO2
Molecular Weight523.93 g/mol
Exact Mass523.53
IUPAC Name(E,2S,3R)-2-(hexadecylamino)octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NCCCCCCCCCCCCCCCC
InChIInChI=1S/C34H69NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-33(32-36)34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-37H,3-27,29,31-32H2,1-2H3/b30-28+/t33-,34+/m0/s1
InChIKeyNOQIQPOXJIZHAT-QKSCFGQVSA-N
XLogP10.04
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.93
LogP ≤ 510.04
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-(hexadecylamino)octadec-4-ene-1,3-diol?
The IUPAC name of (E,2S,3R)-2-(hexadecylamino)octadec-4-ene-1,3-diol (CID 11511996) is (E,2S,3R)-2-(hexadecylamino)octadec-4-ene-1,3-diol.
What is the SMILES notation for (E,2S,3R)-2-(hexadecylamino)octadec-4-ene-1,3-diol?
The canonical SMILES for (E,2S,3R)-2-(hexadecylamino)octadec-4-ene-1,3-diol is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NCCCCCCCCCCCCCCCC.
What is the InChIKey of (E,2S,3R)-2-(hexadecylamino)octadec-4-ene-1,3-diol?
The InChIKey is NOQIQPOXJIZHAT-QKSCFGQVSA-N. The full InChI is InChI=1S/C34H69NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-33(32-36)34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-37H,3-27,29,31-32H2,1-2H3/b30-28+/t33-,34+/m0/s1.
What are the key properties of (E,2S,3R)-2-(hexadecylamino)octadec-4-ene-1,3-diol?
(E,2S,3R)-2-(hexadecylamino)octadec-4-ene-1,3-diol has a molecular weight of 523.93 g/mol, XLogP of 10.04, 31 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-(hexadecylamino)octadec-4-ene-1,3-diol is sourced from PubChem (CID 11511996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).