7-(2-methylimidazol-1-yl)heptanoic acid

C11H18N2O2 — CID 12870527

IUPAC7-(2-methylimidazol-1-yl)heptanoic acid
SMILESCc1nccn1CCCCCCC(=O)O
InChIInChI=1S/C11H18N2O2/c1-10-12-7-9-13(10)8-5-3-2-4-6-11(14)15/h7,9H,2-6,8H2,1H3,(H,14,15)
InChIKeyNHXRTOCBYSJJSN-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.23
Rot. Bonds7

About 7-(2-methylimidazol-1-yl)heptanoic acid

7-(2-methylimidazol-1-yl)heptanoic acid (PubChem CID 12870527) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 7-(2-methylimidazol-1-yl)heptanoic acid.

Molecular Properties

Compound Name7-(2-methylimidazol-1-yl)heptanoic acid
PubChem CID12870527
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name7-(2-methylimidazol-1-yl)heptanoic acid
SMILESCc1nccn1CCCCCCC(=O)O
InChIInChI=1S/C11H18N2O2/c1-10-12-7-9-13(10)8-5-3-2-4-6-11(14)15/h7,9H,2-6,8H2,1H3,(H,14,15)
InChIKeyNHXRTOCBYSJJSN-UHFFFAOYSA-N
XLogP2.23
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-7-(2-methylimidazol-1-yl)heptanamide
CID 54522614
phenyl 7-(2-methylimidazol-1-yl)heptanoate
CID 67587513
3-[2-(2-methylimidazol-1-yl)ethylsulfinyl]propanoic acid
CID 61493699
3-[2-(2-methylimidazol-1-yl)ethylsulfonyl]propanoic acid
CID 61493428
2-methyl-1-octylimidazole;hydrate
CID 174602652
bis(1-decyl-2-methylimidazole);dihydrochloride
CID 173324377
1-(16-fluorohexadecyl)-2-methylimidazole
CID 164834559
4-(2-methylimidazol-1-yl)butan-2-one
CID 43121484
5-(2-methylimidazol-1-yl)-N-propan-2-ylpentanamide
CID 54508862
ethyl 4-(2-methylimidazol-1-yl)butanoate
CID 3066545
1-butyl-2-methylimidazole;methyl hydrogen carbonate
CID 175255728
4-(2-methylimidazol-1-yl)butane-1-sulfonic acid
CID 71342023

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylimidazol-1-yl)heptanoic acid?
The IUPAC name of 7-(2-methylimidazol-1-yl)heptanoic acid (CID 12870527) is 7-(2-methylimidazol-1-yl)heptanoic acid.
What is the SMILES notation for 7-(2-methylimidazol-1-yl)heptanoic acid?
The canonical SMILES for 7-(2-methylimidazol-1-yl)heptanoic acid is Cc1nccn1CCCCCCC(=O)O.
What is the InChIKey of 7-(2-methylimidazol-1-yl)heptanoic acid?
The InChIKey is NHXRTOCBYSJJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-10-12-7-9-13(10)8-5-3-2-4-6-11(14)15/h7,9H,2-6,8H2,1H3,(H,14,15).
What are the key properties of 7-(2-methylimidazol-1-yl)heptanoic acid?
7-(2-methylimidazol-1-yl)heptanoic acid has a molecular weight of 210.28 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylimidazol-1-yl)heptanoic acid is sourced from PubChem (CID 12870527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).