2-aminooctadec-4-ene-1,3,6-triol

C18H37NO3 — CID 54054101

IUPAC2-aminooctadec-4-ene-1,3,6-triol
SMILESCCCCCCCCCCCCC(O)C=CC(O)C(N)CO
InChIInChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16(21)13-14-18(22)17(19)15-20/h13-14,16-18,20-22H,2-12,15,19H2,1H3
InChIKeyLUZYTSCABOWJAC-UHFFFAOYSA-N
MW315.50 g/mol
LogP2.89
Rot. Bonds15

About 2-aminooctadec-4-ene-1,3,6-triol

2-aminooctadec-4-ene-1,3,6-triol (PubChem CID 54054101) has the molecular formula C18H37NO3 and a molecular weight of 315.50 g/mol. Its IUPAC name is 2-aminooctadec-4-ene-1,3,6-triol.

Molecular Properties

Compound Name2-aminooctadec-4-ene-1,3,6-triol
PubChem CID54054101
Molecular FormulaC18H37NO3
Molecular Weight315.50 g/mol
Exact Mass315.28
IUPAC Name2-aminooctadec-4-ene-1,3,6-triol
SMILESCCCCCCCCCCCCC(O)C=CC(O)C(N)CO
InChIInChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16(21)13-14-18(22)17(19)15-20/h13-14,16-18,20-22H,2-12,15,19H2,1H3
InChIKeyLUZYTSCABOWJAC-UHFFFAOYSA-N
XLogP2.89
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-aminooctadec-4-ene-1,3,6-triol?
The IUPAC name of 2-aminooctadec-4-ene-1,3,6-triol (CID 54054101) is 2-aminooctadec-4-ene-1,3,6-triol.
What is the SMILES notation for 2-aminooctadec-4-ene-1,3,6-triol?
The canonical SMILES for 2-aminooctadec-4-ene-1,3,6-triol is CCCCCCCCCCCCC(O)C=CC(O)C(N)CO.
What is the InChIKey of 2-aminooctadec-4-ene-1,3,6-triol?
The InChIKey is LUZYTSCABOWJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16(21)13-14-18(22)17(19)15-20/h13-14,16-18,20-22H,2-12,15,19H2,1H3.
What are the key properties of 2-aminooctadec-4-ene-1,3,6-triol?
2-aminooctadec-4-ene-1,3,6-triol has a molecular weight of 315.50 g/mol, XLogP of 2.89, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminooctadec-4-ene-1,3,6-triol is sourced from PubChem (CID 54054101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).