4-[(E)-1-hydroxyhexadec-2-enyl]pyrrolidin-3-ol

C20H39NO2 — CID 58730229

IUPAC4-[(E)-1-hydroxyhexadec-2-enyl]pyrrolidin-3-ol
SMILESCCCCCCCCCCCCC/C=C/C(O)C1CNCC1O
InChIInChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)18-16-21-17-20(18)23/h14-15,18-23H,2-13,16-17H2,1H3/b15-14+
InChIKeyFUIQOHBORCMLHU-CCEZHUSRSA-N
MW325.54 g/mol
LogP4.18
Rot. Bonds14

About 4-[(E)-1-hydroxyhexadec-2-enyl]pyrrolidin-3-ol

4-[(E)-1-hydroxyhexadec-2-enyl]pyrrolidin-3-ol (PubChem CID 58730229) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is 4-[(E)-1-hydroxyhexadec-2-enyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-[(E)-1-hydroxyhexadec-2-enyl]pyrrolidin-3-ol
PubChem CID58730229
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Name4-[(E)-1-hydroxyhexadec-2-enyl]pyrrolidin-3-ol
SMILESCCCCCCCCCCCCC/C=C/C(O)C1CNCC1O
InChIInChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)18-16-21-17-20(18)23/h14-15,18-23H,2-13,16-17H2,1H3/b15-14+
InChIKeyFUIQOHBORCMLHU-CCEZHUSRSA-N
XLogP4.18
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 ≤ 54.18
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 4-[(E)-1-hydroxyhexadec-2-enyl]pyrrolidin-3-ol?
The IUPAC name of 4-[(E)-1-hydroxyhexadec-2-enyl]pyrrolidin-3-ol (CID 58730229) is 4-[(E)-1-hydroxyhexadec-2-enyl]pyrrolidin-3-ol.
What is the SMILES notation for 4-[(E)-1-hydroxyhexadec-2-enyl]pyrrolidin-3-ol?
The canonical SMILES for 4-[(E)-1-hydroxyhexadec-2-enyl]pyrrolidin-3-ol is CCCCCCCCCCCCC/C=C/C(O)C1CNCC1O.
What is the InChIKey of 4-[(E)-1-hydroxyhexadec-2-enyl]pyrrolidin-3-ol?
The InChIKey is FUIQOHBORCMLHU-CCEZHUSRSA-N. The full InChI is InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)18-16-21-17-20(18)23/h14-15,18-23H,2-13,16-17H2,1H3/b15-14+.
What are the key properties of 4-[(E)-1-hydroxyhexadec-2-enyl]pyrrolidin-3-ol?
4-[(E)-1-hydroxyhexadec-2-enyl]pyrrolidin-3-ol has a molecular weight of 325.54 g/mol, XLogP of 4.18, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-hydroxyhexadec-2-enyl]pyrrolidin-3-ol is sourced from PubChem (CID 58730229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).