4-ethyl-4-methoxy-1-(1-methylimidazol-2-yl)hexan-3-one

C13H22N2O2 — CID 114529670

IUPAC4-ethyl-4-methoxy-1-(1-methylimidazol-2-yl)hexan-3-one
SMILESCCC(CC)(OC)C(=O)CCc1nccn1C
InChIInChI=1S/C13H22N2O2/c1-5-13(6-2,17-4)11(16)7-8-12-14-9-10-15(12)3/h9-10H,5-8H2,1-4H3
InChIKeyNHDNSTBJIBTJOH-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.13
Rot. Bonds7

About 4-ethyl-4-methoxy-1-(1-methylimidazol-2-yl)hexan-3-one

4-ethyl-4-methoxy-1-(1-methylimidazol-2-yl)hexan-3-one (PubChem CID 114529670) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-ethyl-4-methoxy-1-(1-methylimidazol-2-yl)hexan-3-one.

Molecular Properties

Compound Name4-ethyl-4-methoxy-1-(1-methylimidazol-2-yl)hexan-3-one
PubChem CID114529670
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4-ethyl-4-methoxy-1-(1-methylimidazol-2-yl)hexan-3-one
SMILESCCC(CC)(OC)C(=O)CCc1nccn1C
InChIInChI=1S/C13H22N2O2/c1-5-13(6-2,17-4)11(16)7-8-12-14-9-10-15(12)3/h9-10H,5-8H2,1-4H3
InChIKeyNHDNSTBJIBTJOH-UHFFFAOYSA-N
XLogP2.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-4-ethyl-1-(1-methylimidazol-2-yl)hexan-3-one
CID 114533351
1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-one
CID 114529640
1-(1-methylcyclopropyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114529606
1-(2-methoxyethoxy)-5-(1-methylimidazol-2-yl)pentan-3-one
CID 102927322
4-hydroxy-1-(1-methylimidazol-2-yl)pentan-3-one
CID 103451481
1-(1-methylimidazol-2-yl)-4-propylheptan-3-one
CID 115811810
4-ethyl-4-methoxy-1-(1-methylimidazol-2-yl)hexan-3-amine
CID 114530777
4-methoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-2-one
CID 103023359
1-(1-methylimidazol-2-yl)heptan-4-one
CID 79761318
6-hydroxy-1-(1-methylimidazol-2-yl)hexan-3-one
CID 106677652
1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one
CID 105133851
1-(1-methylcyclopentyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 115811706

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-methoxy-1-(1-methylimidazol-2-yl)hexan-3-one?
The IUPAC name of 4-ethyl-4-methoxy-1-(1-methylimidazol-2-yl)hexan-3-one (CID 114529670) is 4-ethyl-4-methoxy-1-(1-methylimidazol-2-yl)hexan-3-one.
What is the SMILES notation for 4-ethyl-4-methoxy-1-(1-methylimidazol-2-yl)hexan-3-one?
The canonical SMILES for 4-ethyl-4-methoxy-1-(1-methylimidazol-2-yl)hexan-3-one is CCC(CC)(OC)C(=O)CCc1nccn1C.
What is the InChIKey of 4-ethyl-4-methoxy-1-(1-methylimidazol-2-yl)hexan-3-one?
The InChIKey is NHDNSTBJIBTJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-13(6-2,17-4)11(16)7-8-12-14-9-10-15(12)3/h9-10H,5-8H2,1-4H3.
What are the key properties of 4-ethyl-4-methoxy-1-(1-methylimidazol-2-yl)hexan-3-one?
4-ethyl-4-methoxy-1-(1-methylimidazol-2-yl)hexan-3-one has a molecular weight of 238.33 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methoxy-1-(1-methylimidazol-2-yl)hexan-3-one is sourced from PubChem (CID 114529670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).