1-(1,5-dimethylimidazol-4-yl)-4-(oxan-2-yloxy)butan-1-one

C14H22N2O3 — CID 59725815

IUPAC1-(1,5-dimethylimidazol-4-yl)-4-(oxan-2-yloxy)butan-1-one
SMILESCc1c(C(=O)CCCOC2CCCCO2)ncn1C
InChIInChI=1S/C14H22N2O3/c1-11-14(15-10-16(11)2)12(17)6-5-9-19-13-7-3-4-8-18-13/h10,13H,3-9H2,1-2H3
InChIKeyKWLWWGXYDAPRNV-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.23
Rot. Bonds6

About 1-(1,5-dimethylimidazol-4-yl)-4-(oxan-2-yloxy)butan-1-one

1-(1,5-dimethylimidazol-4-yl)-4-(oxan-2-yloxy)butan-1-one (PubChem CID 59725815) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-(1,5-dimethylimidazol-4-yl)-4-(oxan-2-yloxy)butan-1-one.

Molecular Properties

Compound Name1-(1,5-dimethylimidazol-4-yl)-4-(oxan-2-yloxy)butan-1-one
PubChem CID59725815
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name1-(1,5-dimethylimidazol-4-yl)-4-(oxan-2-yloxy)butan-1-one
SMILESCc1c(C(=O)CCCOC2CCCCO2)ncn1C
InChIInChI=1S/C14H22N2O3/c1-11-14(15-10-16(11)2)12(17)6-5-9-19-13-7-3-4-8-18-13/h10,13H,3-9H2,1-2H3
InChIKeyKWLWWGXYDAPRNV-UHFFFAOYSA-N
XLogP2.23
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.23
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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Related Compounds

1-(3-fluoro-5-methyl-4-propan-2-yl-2-pyridinyl)-4-(oxan-2-yloxy)butan-1-one
CID 129167156
1-[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]-4-(oxan-2-yloxy)butan-1-one
CID 137333325
13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277
14-(oxan-2-yloxy)tetradecanoic acid
CID 54500619
ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate
CID 166889045
1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 59984584
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
ethyl 1-[2-(oxan-2-yloxy)ethyl]-3-propan-2-ylpyrazole-5-carboxylate
CID 59984579
phenyl 4-(oxan-2-yloxy)butanoate
CID 86032233
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
trimethyl-[4-(oxan-2-yloxy)butoxy]silane
CID 11218840
1-[4-(oxan-2-yloxy)butyl]pyrrolidin-2-one
CID 10977596

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethylimidazol-4-yl)-4-(oxan-2-yloxy)butan-1-one?
The IUPAC name of 1-(1,5-dimethylimidazol-4-yl)-4-(oxan-2-yloxy)butan-1-one (CID 59725815) is 1-(1,5-dimethylimidazol-4-yl)-4-(oxan-2-yloxy)butan-1-one.
What is the SMILES notation for 1-(1,5-dimethylimidazol-4-yl)-4-(oxan-2-yloxy)butan-1-one?
The canonical SMILES for 1-(1,5-dimethylimidazol-4-yl)-4-(oxan-2-yloxy)butan-1-one is Cc1c(C(=O)CCCOC2CCCCO2)ncn1C.
What is the InChIKey of 1-(1,5-dimethylimidazol-4-yl)-4-(oxan-2-yloxy)butan-1-one?
The InChIKey is KWLWWGXYDAPRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-11-14(15-10-16(11)2)12(17)6-5-9-19-13-7-3-4-8-18-13/h10,13H,3-9H2,1-2H3.
What are the key properties of 1-(1,5-dimethylimidazol-4-yl)-4-(oxan-2-yloxy)butan-1-one?
1-(1,5-dimethylimidazol-4-yl)-4-(oxan-2-yloxy)butan-1-one has a molecular weight of 266.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylimidazol-4-yl)-4-(oxan-2-yloxy)butan-1-one is sourced from PubChem (CID 59725815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).