1-pyrrolidin-2-ylhexadec-4-ene-1,3-diol

C20H39NO2 — CID 72626444

IUPAC1-pyrrolidin-2-ylhexadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCC=CC(O)CC(O)C1CCCN1
InChIInChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(22)17-20(23)19-15-13-16-21-19/h12,14,18-23H,2-11,13,15-17H2,1H3
InChIKeyCHPNYUVCGGOUFV-UHFFFAOYSA-N
MW325.54 g/mol
LogP4.33
Rot. Bonds14

About 1-pyrrolidin-2-ylhexadec-4-ene-1,3-diol

1-pyrrolidin-2-ylhexadec-4-ene-1,3-diol (PubChem CID 72626444) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is 1-pyrrolidin-2-ylhexadec-4-ene-1,3-diol.

Molecular Properties

Compound Name1-pyrrolidin-2-ylhexadec-4-ene-1,3-diol
PubChem CID72626444
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Name1-pyrrolidin-2-ylhexadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCC=CC(O)CC(O)C1CCCN1
InChIInChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(22)17-20(23)19-15-13-16-21-19/h12,14,18-23H,2-11,13,15-17H2,1H3
InChIKeyCHPNYUVCGGOUFV-UHFFFAOYSA-N
XLogP4.33
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.54
LogP ≤ 54.33
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'}

Analyze 1-pyrrolidin-2-ylhexadec-4-ene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S)-2-[[(Z)-hexadec-9-enoxy]methyl]pyrrolidine-3,4-diol
CID 44238153
(2R,3R,4S)-2-[[(Z)-octadec-9-enoxy]methyl]pyrrolidine-3,4-diol
CID 44224282
N-Octylsphingosine
CID 16759361
(2R,3R,4S)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]methyl]pyrrolidine-3,4-diol
CID 44238111
(2R,3R,4S)-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]pyrrolidine-3,4-diol
CID 44238112
(2R,3R,4S)-2-[[(E)-hexadec-9-enoxy]methyl]pyrrolidine-3,4-diol
CID 145971879
(3R,5S)-5-[[(E)-octadec-9-enoxy]methyl]pyrrolidin-3-ol;hydrochloride
CID 145974969
(3R,5S)-5-[[(Z)-octadec-9-enoxy]methyl]pyrrolidin-3-ol;hydrochloride
CID 145977882
CID 2509
CID 2509
N-Stearyl-sphingosin
CID 10280875
N-palmitylsphingosine
CID 11511996
(E,2S,3R)-2-(dodecylamino)octadec-4-ene-1,3-diol
CID 129663794

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-2-ylhexadec-4-ene-1,3-diol?
The IUPAC name of 1-pyrrolidin-2-ylhexadec-4-ene-1,3-diol (CID 72626444) is 1-pyrrolidin-2-ylhexadec-4-ene-1,3-diol.
What is the SMILES notation for 1-pyrrolidin-2-ylhexadec-4-ene-1,3-diol?
The canonical SMILES for 1-pyrrolidin-2-ylhexadec-4-ene-1,3-diol is CCCCCCCCCCCC=CC(O)CC(O)C1CCCN1.
What is the InChIKey of 1-pyrrolidin-2-ylhexadec-4-ene-1,3-diol?
The InChIKey is CHPNYUVCGGOUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-14-18(22)17-20(23)19-15-13-16-21-19/h12,14,18-23H,2-11,13,15-17H2,1H3.
What are the key properties of 1-pyrrolidin-2-ylhexadec-4-ene-1,3-diol?
1-pyrrolidin-2-ylhexadec-4-ene-1,3-diol has a molecular weight of 325.54 g/mol, XLogP of 4.33, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-2-ylhexadec-4-ene-1,3-diol is sourced from PubChem (CID 72626444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).