(E,2S,3R)-2-(4-butyltriazol-1-yl)octadec-4-ene-1,3-diol

C24H45N3O2 — CID 23661720

IUPAC(E,2S,3R)-2-(4-butyltriazol-1-yl)octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)n1cc(CCCC)nn1
InChIInChI=1S/C24H45N3O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-24(29)23(21-28)27-20-22(25-26-27)18-6-4-2/h17,19-20,23-24,28-29H,3-16,18,21H2,1-2H3/b19-17+/t23-,24+/m0/s1
InChIKeyMAEAPZPXHMOFSV-USHOHVJGSA-N
MW407.64 g/mol
LogP5.77
Rot. Bonds19

About (E,2S,3R)-2-(4-butyltriazol-1-yl)octadec-4-ene-1,3-diol

(E,2S,3R)-2-(4-butyltriazol-1-yl)octadec-4-ene-1,3-diol (PubChem CID 23661720) has the molecular formula C24H45N3O2 and a molecular weight of 407.64 g/mol. Its IUPAC name is (E,2S,3R)-2-(4-butyltriazol-1-yl)octadec-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3R)-2-(4-butyltriazol-1-yl)octadec-4-ene-1,3-diol
PubChem CID23661720
Molecular FormulaC24H45N3O2
Molecular Weight407.64 g/mol
Exact Mass407.35
IUPAC Name(E,2S,3R)-2-(4-butyltriazol-1-yl)octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)n1cc(CCCC)nn1
InChIInChI=1S/C24H45N3O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-24(29)23(21-28)27-20-22(25-26-27)18-6-4-2/h17,19-20,23-24,28-29H,3-16,18,21H2,1-2H3/b19-17+/t23-,24+/m0/s1
InChIKeyMAEAPZPXHMOFSV-USHOHVJGSA-N
XLogP5.77
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.64
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E,2S,3R)-2-(4-butyltriazol-1-yl)octadec-4-ene-1,3-diol?
The IUPAC name of (E,2S,3R)-2-(4-butyltriazol-1-yl)octadec-4-ene-1,3-diol (CID 23661720) is (E,2S,3R)-2-(4-butyltriazol-1-yl)octadec-4-ene-1,3-diol.
What is the SMILES notation for (E,2S,3R)-2-(4-butyltriazol-1-yl)octadec-4-ene-1,3-diol?
The canonical SMILES for (E,2S,3R)-2-(4-butyltriazol-1-yl)octadec-4-ene-1,3-diol is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)n1cc(CCCC)nn1.
What is the InChIKey of (E,2S,3R)-2-(4-butyltriazol-1-yl)octadec-4-ene-1,3-diol?
The InChIKey is MAEAPZPXHMOFSV-USHOHVJGSA-N. The full InChI is InChI=1S/C24H45N3O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-24(29)23(21-28)27-20-22(25-26-27)18-6-4-2/h17,19-20,23-24,28-29H,3-16,18,21H2,1-2H3/b19-17+/t23-,24+/m0/s1.
What are the key properties of (E,2S,3R)-2-(4-butyltriazol-1-yl)octadec-4-ene-1,3-diol?
(E,2S,3R)-2-(4-butyltriazol-1-yl)octadec-4-ene-1,3-diol has a molecular weight of 407.64 g/mol, XLogP of 5.77, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-(4-butyltriazol-1-yl)octadec-4-ene-1,3-diol is sourced from PubChem (CID 23661720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).