(2S,3R)-2-(4-hexyltriazol-1-yl)dodecane-1,3-diol

C20H39N3O2 — CID 127051379

IUPAC(2S,3R)-2-(4-hexyltriazol-1-yl)dodecane-1,3-diol
SMILESCCCCCCCCC[C@@H](O)[C@H](CO)n1cc(CCCCCC)nn1
InChIInChI=1S/C20H39N3O2/c1-3-5-7-9-10-11-13-15-20(25)19(17-24)23-16-18(21-22-23)14-12-8-6-4-2/h16,19-20,24-25H,3-15,17H2,1-2H3/t19-,20+/m0/s1
InChIKeySYKYBCXMBQZPNO-VQTJNVASSA-N
MW353.55 g/mol
LogP4.44
Rot. Bonds16

About (2S,3R)-2-(4-hexyltriazol-1-yl)dodecane-1,3-diol

(2S,3R)-2-(4-hexyltriazol-1-yl)dodecane-1,3-diol (PubChem CID 127051379) has the molecular formula C20H39N3O2 and a molecular weight of 353.55 g/mol. Its IUPAC name is (2S,3R)-2-(4-hexyltriazol-1-yl)dodecane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-(4-hexyltriazol-1-yl)dodecane-1,3-diol
PubChem CID127051379
Molecular FormulaC20H39N3O2
Molecular Weight353.55 g/mol
Exact Mass353.30
IUPAC Name(2S,3R)-2-(4-hexyltriazol-1-yl)dodecane-1,3-diol
SMILESCCCCCCCCC[C@@H](O)[C@H](CO)n1cc(CCCCCC)nn1
InChIInChI=1S/C20H39N3O2/c1-3-5-7-9-10-11-13-15-20(25)19(17-24)23-16-18(21-22-23)14-12-8-6-4-2/h16,19-20,24-25H,3-15,17H2,1-2H3/t19-,20+/m0/s1
InChIKeySYKYBCXMBQZPNO-VQTJNVASSA-N
XLogP4.44
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 54.44
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 (2S,3R)-2-(4-hexyltriazol-1-yl)dodecane-1,3-diol?
The IUPAC name of (2S,3R)-2-(4-hexyltriazol-1-yl)dodecane-1,3-diol (CID 127051379) is (2S,3R)-2-(4-hexyltriazol-1-yl)dodecane-1,3-diol.
What is the SMILES notation for (2S,3R)-2-(4-hexyltriazol-1-yl)dodecane-1,3-diol?
The canonical SMILES for (2S,3R)-2-(4-hexyltriazol-1-yl)dodecane-1,3-diol is CCCCCCCCC[C@@H](O)[C@H](CO)n1cc(CCCCCC)nn1.
What is the InChIKey of (2S,3R)-2-(4-hexyltriazol-1-yl)dodecane-1,3-diol?
The InChIKey is SYKYBCXMBQZPNO-VQTJNVASSA-N. The full InChI is InChI=1S/C20H39N3O2/c1-3-5-7-9-10-11-13-15-20(25)19(17-24)23-16-18(21-22-23)14-12-8-6-4-2/h16,19-20,24-25H,3-15,17H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of (2S,3R)-2-(4-hexyltriazol-1-yl)dodecane-1,3-diol?
(2S,3R)-2-(4-hexyltriazol-1-yl)dodecane-1,3-diol has a molecular weight of 353.55 g/mol, XLogP of 4.44, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-hexyltriazol-1-yl)dodecane-1,3-diol is sourced from PubChem (CID 127051379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).