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

C20H41NO2 — CID 4285

IUPAC2-(dimethylamino)octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCCC=CC(O)C(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
InChIKeyYRXOQXUDKDCXME-UHFFFAOYSA-N
MW327.55 g/mol
LogP4.53
Rot. Bonds16

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

2-(dimethylamino)octadec-4-ene-1,3-diol (PubChem CID 4285) has the molecular formula C20H41NO2 and a molecular weight of 327.55 g/mol. Its IUPAC name is 2-(dimethylamino)octadec-4-ene-1,3-diol.

Molecular Properties

Compound Name2-(dimethylamino)octadec-4-ene-1,3-diol
PubChem CID4285
Molecular FormulaC20H41NO2
Molecular Weight327.55 g/mol
Exact Mass327.31
IUPAC Name2-(dimethylamino)octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCCC=CC(O)C(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
InChIKeyYRXOQXUDKDCXME-UHFFFAOYSA-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 2-(dimethylamino)octadec-4-ene-1,3-diol?
The IUPAC name of 2-(dimethylamino)octadec-4-ene-1,3-diol (CID 4285) is 2-(dimethylamino)octadec-4-ene-1,3-diol.
What is the SMILES notation for 2-(dimethylamino)octadec-4-ene-1,3-diol?
The canonical SMILES for 2-(dimethylamino)octadec-4-ene-1,3-diol is CCCCCCCCCCCCCC=CC(O)C(CO)N(C)C.
What is the InChIKey of 2-(dimethylamino)octadec-4-ene-1,3-diol?
The InChIKey is YRXOQXUDKDCXME-UHFFFAOYSA-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.
What are the key properties of 2-(dimethylamino)octadec-4-ene-1,3-diol?
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 2-(dimethylamino)octadec-4-ene-1,3-diol is sourced from PubChem (CID 4285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).