2-octyl-1-(triazol-1-yl)dodecan-1-one

C22H41N3O — CID 19788746

IUPAC2-octyl-1-(triazol-1-yl)dodecan-1-one
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)n1ccnn1
InChIInChI=1S/C22H41N3O/c1-3-5-7-9-11-12-14-16-18-21(17-15-13-10-8-6-4-2)22(26)25-20-19-23-24-25/h19-21H,3-18H2,1-2H3
InChIKeyCKGVRTHRMNMMQD-UHFFFAOYSA-N
MW363.59 g/mol
LogP6.82
Rot. Bonds17

About 2-octyl-1-(triazol-1-yl)dodecan-1-one

2-octyl-1-(triazol-1-yl)dodecan-1-one (PubChem CID 19788746) has the molecular formula C22H41N3O and a molecular weight of 363.59 g/mol. Its IUPAC name is 2-octyl-1-(triazol-1-yl)dodecan-1-one.

Molecular Properties

Compound Name2-octyl-1-(triazol-1-yl)dodecan-1-one
PubChem CID19788746
Molecular FormulaC22H41N3O
Molecular Weight363.59 g/mol
Exact Mass363.32
IUPAC Name2-octyl-1-(triazol-1-yl)dodecan-1-one
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)n1ccnn1
InChIInChI=1S/C22H41N3O/c1-3-5-7-9-11-12-14-16-18-21(17-15-13-10-8-6-4-2)22(26)25-20-19-23-24-25/h19-21H,3-18H2,1-2H3
InChIKeyCKGVRTHRMNMMQD-UHFFFAOYSA-N
XLogP6.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-octyl-1-(triazol-1-yl)dodecan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(triazol-1-yl)heptanoic acid
CID 69479443
22,24-di(henicosyl)pentatetracontan-23-one
CID 174350862
9,11-dipentylnonadecan-10-one
CID 174915946
11,13-diheptyltricosan-12-one
CID 175328104
2,2-dimethyl-4-octadecyldocosan-3-one
CID 169059642
2-hexylpentacosanoic acid
CID 158257677
2-hexylnonanoic acid
CID 18521424
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
3-pentylnonan-2-one
CID 21290467
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654

Frequently Asked Questions

What is the IUPAC name of 2-octyl-1-(triazol-1-yl)dodecan-1-one?
The IUPAC name of 2-octyl-1-(triazol-1-yl)dodecan-1-one (CID 19788746) is 2-octyl-1-(triazol-1-yl)dodecan-1-one.
What is the SMILES notation for 2-octyl-1-(triazol-1-yl)dodecan-1-one?
The canonical SMILES for 2-octyl-1-(triazol-1-yl)dodecan-1-one is CCCCCCCCCCC(CCCCCCCC)C(=O)n1ccnn1.
What is the InChIKey of 2-octyl-1-(triazol-1-yl)dodecan-1-one?
The InChIKey is CKGVRTHRMNMMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3O/c1-3-5-7-9-11-12-14-16-18-21(17-15-13-10-8-6-4-2)22(26)25-20-19-23-24-25/h19-21H,3-18H2,1-2H3.
What are the key properties of 2-octyl-1-(triazol-1-yl)dodecan-1-one?
2-octyl-1-(triazol-1-yl)dodecan-1-one has a molecular weight of 363.59 g/mol, XLogP of 6.82, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-1-(triazol-1-yl)dodecan-1-one is sourced from PubChem (CID 19788746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).