3-(7-methyltridecan-7-yl)-1H-imidazol-2-one

C17H32N2O — CID 167109013

IUPAC3-(7-methyltridecan-7-yl)-1H-imidazol-2-one
SMILESCCCCCCC(C)(CCCCCC)n1cc[nH]c1=O
InChIInChI=1S/C17H32N2O/c1-4-6-8-10-12-17(3,13-11-9-7-5-2)19-15-14-18-16(19)20/h14-15H,4-13H2,1-3H3,(H,18,20)
InChIKeyBYFHXFGGQKIMCQ-UHFFFAOYSA-N
MW280.46 g/mol
LogP4.83
Rot. Bonds11

About 3-(7-methyltridecan-7-yl)-1H-imidazol-2-one

3-(7-methyltridecan-7-yl)-1H-imidazol-2-one (PubChem CID 167109013) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 3-(7-methyltridecan-7-yl)-1H-imidazol-2-one.

Molecular Properties

Compound Name3-(7-methyltridecan-7-yl)-1H-imidazol-2-one
PubChem CID167109013
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name3-(7-methyltridecan-7-yl)-1H-imidazol-2-one
SMILESCCCCCCC(C)(CCCCCC)n1cc[nH]c1=O
InChIInChI=1S/C17H32N2O/c1-4-6-8-10-12-17(3,13-11-9-7-5-2)19-15-14-18-16(19)20/h14-15H,4-13H2,1-3H3,(H,18,20)
InChIKeyBYFHXFGGQKIMCQ-UHFFFAOYSA-N
XLogP4.83
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(7-methyltridecan-7-yl)-1H-imidazol-2-one?
The IUPAC name of 3-(7-methyltridecan-7-yl)-1H-imidazol-2-one (CID 167109013) is 3-(7-methyltridecan-7-yl)-1H-imidazol-2-one.
What is the SMILES notation for 3-(7-methyltridecan-7-yl)-1H-imidazol-2-one?
The canonical SMILES for 3-(7-methyltridecan-7-yl)-1H-imidazol-2-one is CCCCCCC(C)(CCCCCC)n1cc[nH]c1=O.
What is the InChIKey of 3-(7-methyltridecan-7-yl)-1H-imidazol-2-one?
The InChIKey is BYFHXFGGQKIMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-4-6-8-10-12-17(3,13-11-9-7-5-2)19-15-14-18-16(19)20/h14-15H,4-13H2,1-3H3,(H,18,20).
What are the key properties of 3-(7-methyltridecan-7-yl)-1H-imidazol-2-one?
3-(7-methyltridecan-7-yl)-1H-imidazol-2-one has a molecular weight of 280.46 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyltridecan-7-yl)-1H-imidazol-2-one is sourced from PubChem (CID 167109013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).