(2R,3R,4S)-2-(4-decyltriazol-1-yl)-4-fluorooctadecane-1,3-diol

C30H58FN3O2 — CID 102172099

IUPAC(2R,3R,4S)-2-(4-decyltriazol-1-yl)-4-fluorooctadecane-1,3-diol
SMILESCCCCCCCCCCCCCC[C@H](F)[C@H](O)[C@@H](CO)n1cc(CCCCCCCCCC)nn1
InChIInChI=1S/C30H58FN3O2/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-28(31)30(36)29(26-35)34-25-27(32-33-34)23-21-19-17-12-10-8-6-4-2/h25,28-30,35-36H,3-24,26H2,1-2H3/t28-,29+,30-/m0/s1
InChIKeyIXXMKWAGGFUCLO-JBOQNHBVSA-N
MW511.81 g/mol
LogP8.28
Rot. Bonds26

About (2R,3R,4S)-2-(4-decyltriazol-1-yl)-4-fluorooctadecane-1,3-diol

(2R,3R,4S)-2-(4-decyltriazol-1-yl)-4-fluorooctadecane-1,3-diol (PubChem CID 102172099) has the molecular formula C30H58FN3O2 and a molecular weight of 511.81 g/mol. Its IUPAC name is (2R,3R,4S)-2-(4-decyltriazol-1-yl)-4-fluorooctadecane-1,3-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-(4-decyltriazol-1-yl)-4-fluorooctadecane-1,3-diol
PubChem CID102172099
Molecular FormulaC30H58FN3O2
Molecular Weight511.81 g/mol
Exact Mass511.45
IUPAC Name(2R,3R,4S)-2-(4-decyltriazol-1-yl)-4-fluorooctadecane-1,3-diol
SMILESCCCCCCCCCCCCCC[C@H](F)[C@H](O)[C@@H](CO)n1cc(CCCCCCCCCC)nn1
InChIInChI=1S/C30H58FN3O2/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-28(31)30(36)29(26-35)34-25-27(32-33-34)23-21-19-17-12-10-8-6-4-2/h25,28-30,35-36H,3-24,26H2,1-2H3/t28-,29+,30-/m0/s1
InChIKeyIXXMKWAGGFUCLO-JBOQNHBVSA-N
XLogP8.28
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.81
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(4-decyltriazol-1-yl)-4-fluorooctadecane-1,3-diol?
The IUPAC name of (2R,3R,4S)-2-(4-decyltriazol-1-yl)-4-fluorooctadecane-1,3-diol (CID 102172099) is (2R,3R,4S)-2-(4-decyltriazol-1-yl)-4-fluorooctadecane-1,3-diol.
What is the SMILES notation for (2R,3R,4S)-2-(4-decyltriazol-1-yl)-4-fluorooctadecane-1,3-diol?
The canonical SMILES for (2R,3R,4S)-2-(4-decyltriazol-1-yl)-4-fluorooctadecane-1,3-diol is CCCCCCCCCCCCCC[C@H](F)[C@H](O)[C@@H](CO)n1cc(CCCCCCCCCC)nn1.
What is the InChIKey of (2R,3R,4S)-2-(4-decyltriazol-1-yl)-4-fluorooctadecane-1,3-diol?
The InChIKey is IXXMKWAGGFUCLO-JBOQNHBVSA-N. The full InChI is InChI=1S/C30H58FN3O2/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-28(31)30(36)29(26-35)34-25-27(32-33-34)23-21-19-17-12-10-8-6-4-2/h25,28-30,35-36H,3-24,26H2,1-2H3/t28-,29+,30-/m0/s1.
What are the key properties of (2R,3R,4S)-2-(4-decyltriazol-1-yl)-4-fluorooctadecane-1,3-diol?
(2R,3R,4S)-2-(4-decyltriazol-1-yl)-4-fluorooctadecane-1,3-diol has a molecular weight of 511.81 g/mol, XLogP of 8.28, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(4-decyltriazol-1-yl)-4-fluorooctadecane-1,3-diol is sourced from PubChem (CID 102172099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).