7-imidazol-1-yl-6-methylheptanoic acid

C11H18N2O2 — CID 20521607

IUPAC7-imidazol-1-yl-6-methylheptanoic acid
SMILESCC(CCCCC(=O)O)Cn1ccnc1
InChIInChI=1S/C11H18N2O2/c1-10(4-2-3-5-11(14)15)8-13-7-6-12-9-13/h6-7,9-10H,2-5,8H2,1H3,(H,14,15)
InChIKeyCJVDBAPVRRZRAD-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.16
Rot. Bonds7

About 7-imidazol-1-yl-6-methylheptanoic acid

7-imidazol-1-yl-6-methylheptanoic acid (PubChem CID 20521607) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 7-imidazol-1-yl-6-methylheptanoic acid.

Molecular Properties

Compound Name7-imidazol-1-yl-6-methylheptanoic acid
PubChem CID20521607
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name7-imidazol-1-yl-6-methylheptanoic acid
SMILESCC(CCCCC(=O)O)Cn1ccnc1
InChIInChI=1S/C11H18N2O2/c1-10(4-2-3-5-11(14)15)8-13-7-6-12-9-13/h6-7,9-10H,2-5,8H2,1H3,(H,14,15)
InChIKeyCJVDBAPVRRZRAD-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
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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Frequently Asked Questions

What is the IUPAC name of 7-imidazol-1-yl-6-methylheptanoic acid?
The IUPAC name of 7-imidazol-1-yl-6-methylheptanoic acid (CID 20521607) is 7-imidazol-1-yl-6-methylheptanoic acid.
What is the SMILES notation for 7-imidazol-1-yl-6-methylheptanoic acid?
The canonical SMILES for 7-imidazol-1-yl-6-methylheptanoic acid is CC(CCCCC(=O)O)Cn1ccnc1.
What is the InChIKey of 7-imidazol-1-yl-6-methylheptanoic acid?
The InChIKey is CJVDBAPVRRZRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-10(4-2-3-5-11(14)15)8-13-7-6-12-9-13/h6-7,9-10H,2-5,8H2,1H3,(H,14,15).
What are the key properties of 7-imidazol-1-yl-6-methylheptanoic acid?
7-imidazol-1-yl-6-methylheptanoic acid has a molecular weight of 210.28 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-imidazol-1-yl-6-methylheptanoic acid is sourced from PubChem (CID 20521607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).