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

C20H41NO2 — CID 5282309

IUPAC(E,2S,3R)-2-(dimethylamino)octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C
InChIInChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1
InChIKeyYRXOQXUDKDCXME-YIVRLKKSSA-N
MW327.55 g/mol
LogP4.53
Rot. Bonds16

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

(E,2S,3R)-2-(dimethylamino)octadec-4-ene-1,3-diol (PubChem CID 5282309) has the molecular formula C20H41NO2 and a molecular weight of 327.55 g/mol. Its IUPAC name is (E,2S,3R)-2-(dimethylamino)octadec-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3R)-2-(dimethylamino)octadec-4-ene-1,3-diol
PubChem CID5282309
Molecular FormulaC20H41NO2
Molecular Weight327.55 g/mol
Exact Mass327.31
IUPAC Name(E,2S,3R)-2-(dimethylamino)octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C
InChIInChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1
InChIKeyYRXOQXUDKDCXME-YIVRLKKSSA-N
XLogP4.53
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.55
LogP ≤ 54.53
H-Bond Donors ≤ 52
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-(dimethylamino)octadec-4-ene-1,3-diol?
The IUPAC name of (E,2S,3R)-2-(dimethylamino)octadec-4-ene-1,3-diol (CID 5282309) is (E,2S,3R)-2-(dimethylamino)octadec-4-ene-1,3-diol.
What is the SMILES notation for (E,2S,3R)-2-(dimethylamino)octadec-4-ene-1,3-diol?
The canonical SMILES for (E,2S,3R)-2-(dimethylamino)octadec-4-ene-1,3-diol is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C.
What is the InChIKey of (E,2S,3R)-2-(dimethylamino)octadec-4-ene-1,3-diol?
The InChIKey is YRXOQXUDKDCXME-YIVRLKKSSA-N. The full InChI is InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1.
What are the key properties of (E,2S,3R)-2-(dimethylamino)octadec-4-ene-1,3-diol?
(E,2S,3R)-2-(dimethylamino)octadec-4-ene-1,3-diol has a molecular weight of 327.55 g/mol, XLogP of 4.53, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-(dimethylamino)octadec-4-ene-1,3-diol is sourced from PubChem (CID 5282309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).