2-ethyl-2-imidazol-1-yl-4-methylhexanoic acid

C12H20N2O2 — CID 114987540

IUPAC2-ethyl-2-imidazol-1-yl-4-methylhexanoic acid
SMILESCCC(C)CC(CC)(C(=O)O)n1ccnc1
InChIInChI=1S/C12H20N2O2/c1-4-10(3)8-12(5-2,11(15)16)14-7-6-13-9-14/h6-7,9-10H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyBJRWZKJRCOZIAW-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.51
Rot. Bonds6

About 2-ethyl-2-imidazol-1-yl-4-methylhexanoic acid

2-ethyl-2-imidazol-1-yl-4-methylhexanoic acid (PubChem CID 114987540) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-ethyl-2-imidazol-1-yl-4-methylhexanoic acid.

Molecular Properties

Compound Name2-ethyl-2-imidazol-1-yl-4-methylhexanoic acid
PubChem CID114987540
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-ethyl-2-imidazol-1-yl-4-methylhexanoic acid
SMILESCCC(C)CC(CC)(C(=O)O)n1ccnc1
InChIInChI=1S/C12H20N2O2/c1-4-10(3)8-12(5-2,11(15)16)14-7-6-13-9-14/h6-7,9-10H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyBJRWZKJRCOZIAW-UHFFFAOYSA-N
XLogP2.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

carbonic acid;1-(3-methylpentyl)imidazole
CID 175400753
3-imidazol-1-yl-3-methylbutanoic acid
CID 84653037
2-ethyl-2-pyrrol-1-ylbutanoic acid
CID 79807107
2-imidazol-1-yl-2-octyldecanamide
CID 175292501
1-imidazol-1-ylpropane-1,1-diamine
CID 67171821
2-imidazol-1-yl-2-phenylpentanoic acid
CID 114994268
2-(4-ethylphenyl)-2-imidazol-1-ylpropanoic acid
CID 114994262
2,2,4-trimethylhexanoic acid
CID 15564208
1-(2-methylbutyl)imidazole
CID 59161437
N-[(2S)-butan-2-yl]imidazole-1-carboxamide
CID 39871202
2-ethyl-2-[ethyl(methyl)amino]-4-methylhexanoic acid
CID 114989090
1-butan-2-ylimidazole;methyl hydrogen carbonate
CID 174740697

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-imidazol-1-yl-4-methylhexanoic acid?
The IUPAC name of 2-ethyl-2-imidazol-1-yl-4-methylhexanoic acid (CID 114987540) is 2-ethyl-2-imidazol-1-yl-4-methylhexanoic acid.
What is the SMILES notation for 2-ethyl-2-imidazol-1-yl-4-methylhexanoic acid?
The canonical SMILES for 2-ethyl-2-imidazol-1-yl-4-methylhexanoic acid is CCC(C)CC(CC)(C(=O)O)n1ccnc1.
What is the InChIKey of 2-ethyl-2-imidazol-1-yl-4-methylhexanoic acid?
The InChIKey is BJRWZKJRCOZIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-4-10(3)8-12(5-2,11(15)16)14-7-6-13-9-14/h6-7,9-10H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of 2-ethyl-2-imidazol-1-yl-4-methylhexanoic acid?
2-ethyl-2-imidazol-1-yl-4-methylhexanoic acid has a molecular weight of 224.30 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-imidazol-1-yl-4-methylhexanoic acid is sourced from PubChem (CID 114987540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).