2-methyl-7-[1-(6-methyl-5-oxoheptyl)triazol-4-yl]heptan-3-one

C18H31N3O2 — CID 129041102

IUPAC2-methyl-7-[1-(6-methyl-5-oxoheptyl)triazol-4-yl]heptan-3-one
SMILESCC(C)C(=O)CCCCc1cn(CCCCC(=O)C(C)C)nn1
InChIInChI=1S/C18H31N3O2/c1-14(2)17(22)10-6-5-9-16-13-21(20-19-16)12-8-7-11-18(23)15(3)4/h13-15H,5-12H2,1-4H3
InChIKeyKLNABLSNYDUHBA-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.61
Rot. Bonds12

About 2-methyl-7-[1-(6-methyl-5-oxoheptyl)triazol-4-yl]heptan-3-one

2-methyl-7-[1-(6-methyl-5-oxoheptyl)triazol-4-yl]heptan-3-one (PubChem CID 129041102) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-methyl-7-[1-(6-methyl-5-oxoheptyl)triazol-4-yl]heptan-3-one.

Molecular Properties

Compound Name2-methyl-7-[1-(6-methyl-5-oxoheptyl)triazol-4-yl]heptan-3-one
PubChem CID129041102
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name2-methyl-7-[1-(6-methyl-5-oxoheptyl)triazol-4-yl]heptan-3-one
SMILESCC(C)C(=O)CCCCc1cn(CCCCC(=O)C(C)C)nn1
InChIInChI=1S/C18H31N3O2/c1-14(2)17(22)10-6-5-9-16-13-21(20-19-16)12-8-7-11-18(23)15(3)4/h13-15H,5-12H2,1-4H3
InChIKeyKLNABLSNYDUHBA-UHFFFAOYSA-N
XLogP3.61
TPSA64.85 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 ≤ 53.61
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 2-methyl-7-[1-(6-methyl-5-oxoheptyl)triazol-4-yl]heptan-3-one?
The IUPAC name of 2-methyl-7-[1-(6-methyl-5-oxoheptyl)triazol-4-yl]heptan-3-one (CID 129041102) is 2-methyl-7-[1-(6-methyl-5-oxoheptyl)triazol-4-yl]heptan-3-one.
What is the SMILES notation for 2-methyl-7-[1-(6-methyl-5-oxoheptyl)triazol-4-yl]heptan-3-one?
The canonical SMILES for 2-methyl-7-[1-(6-methyl-5-oxoheptyl)triazol-4-yl]heptan-3-one is CC(C)C(=O)CCCCc1cn(CCCCC(=O)C(C)C)nn1.
What is the InChIKey of 2-methyl-7-[1-(6-methyl-5-oxoheptyl)triazol-4-yl]heptan-3-one?
The InChIKey is KLNABLSNYDUHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-14(2)17(22)10-6-5-9-16-13-21(20-19-16)12-8-7-11-18(23)15(3)4/h13-15H,5-12H2,1-4H3.
What are the key properties of 2-methyl-7-[1-(6-methyl-5-oxoheptyl)triazol-4-yl]heptan-3-one?
2-methyl-7-[1-(6-methyl-5-oxoheptyl)triazol-4-yl]heptan-3-one has a molecular weight of 321.47 g/mol, XLogP of 3.61, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[1-(6-methyl-5-oxoheptyl)triazol-4-yl]heptan-3-one is sourced from PubChem (CID 129041102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).