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

C26H53NO2 — CID 2509

IUPAC2-(octylamino)octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCCC=CC(O)C(CO)NCCCCCCCC
InChIInChI=1S/C26H53NO2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-26(29)25(24-28)27-23-21-19-10-8-6-4-2/h20,22,25-29H,3-19,21,23-24H2,1-2H3
InChIKeyCSRGRGSMEUKQSD-UHFFFAOYSA-N
MW411.72 g/mol
LogP6.92
Rot. Bonds23

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

2-(octylamino)octadec-4-ene-1,3-diol (PubChem CID 2509) has the molecular formula C26H53NO2 and a molecular weight of 411.72 g/mol. Its IUPAC name is 2-(octylamino)octadec-4-ene-1,3-diol.

Molecular Properties

Compound Name2-(octylamino)octadec-4-ene-1,3-diol
PubChem CID2509
Molecular FormulaC26H53NO2
Molecular Weight411.72 g/mol
Exact Mass411.41
IUPAC Name2-(octylamino)octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCCC=CC(O)C(CO)NCCCCCCCC
InChIInChI=1S/C26H53NO2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-26(29)25(24-28)27-23-21-19-10-8-6-4-2/h20,22,25-29H,3-19,21,23-24H2,1-2H3
InChIKeyCSRGRGSMEUKQSD-UHFFFAOYSA-N
XLogP6.92
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 56.92
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 2-(octylamino)octadec-4-ene-1,3-diol?
The IUPAC name of 2-(octylamino)octadec-4-ene-1,3-diol (CID 2509) is 2-(octylamino)octadec-4-ene-1,3-diol.
What is the SMILES notation for 2-(octylamino)octadec-4-ene-1,3-diol?
The canonical SMILES for 2-(octylamino)octadec-4-ene-1,3-diol is CCCCCCCCCCCCCC=CC(O)C(CO)NCCCCCCCC.
What is the InChIKey of 2-(octylamino)octadec-4-ene-1,3-diol?
The InChIKey is CSRGRGSMEUKQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53NO2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-26(29)25(24-28)27-23-21-19-10-8-6-4-2/h20,22,25-29H,3-19,21,23-24H2,1-2H3.
What are the key properties of 2-(octylamino)octadec-4-ene-1,3-diol?
2-(octylamino)octadec-4-ene-1,3-diol has a molecular weight of 411.72 g/mol, XLogP of 6.92, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octylamino)octadec-4-ene-1,3-diol is sourced from PubChem (CID 2509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).