3-(4-dodecyltriazol-1-yl)oxolan-2-one

C18H31N3O2 — CID 70692862

IUPAC3-(4-dodecyltriazol-1-yl)oxolan-2-one
SMILESCCCCCCCCCCCCc1cn(C2CCOC2=O)nn1
InChIInChI=1S/C18H31N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-15-21(20-19-16)17-13-14-23-18(17)22/h15,17H,2-14H2,1H3
InChIKeySFOVRLHVYIQRBI-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.23
Rot. Bonds12

About 3-(4-dodecyltriazol-1-yl)oxolan-2-one

3-(4-dodecyltriazol-1-yl)oxolan-2-one (PubChem CID 70692862) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 3-(4-dodecyltriazol-1-yl)oxolan-2-one.

Molecular Properties

Compound Name3-(4-dodecyltriazol-1-yl)oxolan-2-one
PubChem CID70692862
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name3-(4-dodecyltriazol-1-yl)oxolan-2-one
SMILESCCCCCCCCCCCCc1cn(C2CCOC2=O)nn1
InChIInChI=1S/C18H31N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-15-21(20-19-16)17-13-14-23-18(17)22/h15,17H,2-14H2,1H3
InChIKeySFOVRLHVYIQRBI-UHFFFAOYSA-N
XLogP4.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
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 3-(4-dodecyltriazol-1-yl)oxolan-2-one?
The IUPAC name of 3-(4-dodecyltriazol-1-yl)oxolan-2-one (CID 70692862) is 3-(4-dodecyltriazol-1-yl)oxolan-2-one.
What is the SMILES notation for 3-(4-dodecyltriazol-1-yl)oxolan-2-one?
The canonical SMILES for 3-(4-dodecyltriazol-1-yl)oxolan-2-one is CCCCCCCCCCCCc1cn(C2CCOC2=O)nn1.
What is the InChIKey of 3-(4-dodecyltriazol-1-yl)oxolan-2-one?
The InChIKey is SFOVRLHVYIQRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-15-21(20-19-16)17-13-14-23-18(17)22/h15,17H,2-14H2,1H3.
What are the key properties of 3-(4-dodecyltriazol-1-yl)oxolan-2-one?
3-(4-dodecyltriazol-1-yl)oxolan-2-one has a molecular weight of 321.47 g/mol, XLogP of 4.23, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dodecyltriazol-1-yl)oxolan-2-one is sourced from PubChem (CID 70692862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).