methyl 7-imidazol-1-ylheptanoate

C11H18N2O2 — CID 3050286

IUPACmethyl 7-imidazol-1-ylheptanoate
SMILESCOC(=O)CCCCCCn1ccnc1
InChIInChI=1S/C11H18N2O2/c1-15-11(14)6-4-2-3-5-8-13-9-7-12-10-13/h7,9-10H,2-6,8H2,1H3
InChIKeyDEXZIFVYYLEWAJ-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.01
Rot. Bonds7

About methyl 7-imidazol-1-ylheptanoate

methyl 7-imidazol-1-ylheptanoate (PubChem CID 3050286) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is methyl 7-imidazol-1-ylheptanoate.

Molecular Properties

Compound Namemethyl 7-imidazol-1-ylheptanoate
PubChem CID3050286
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Namemethyl 7-imidazol-1-ylheptanoate
SMILESCOC(=O)CCCCCCn1ccnc1
InChIInChI=1S/C11H18N2O2/c1-15-11(14)6-4-2-3-5-8-13-9-7-12-10-13/h7,9-10H,2-6,8H2,1H3
InChIKeyDEXZIFVYYLEWAJ-UHFFFAOYSA-N
XLogP2.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1H-Imidazole-1-octanoic acid
CID 125737
8-Imidazol-1-yloctanoic acid hydrochloride
CID 12870425
Ethyl 1H-imidazole-1-butanoate
CID 3055389
8-Imidazol-1-yl-2-methyloctanoic acid;hydrochloride
CID 12870427
1-(7-Carboxy-7-hydroxyheptyl)imidazole hydrochloride
CID 12870431
1-(7-Carboxy-7-hydroxymethylheptyl)imidazole hydrochloride
CID 12870433
8-Imidazol-1-yl-2,2-dimethyloctanoic acid;hydrochloride
CID 12870455
8-Imidazol-1-yl-8-methylnonanoic acid;hydrochloride
CID 12870496
8-Imidazol-1-yl-4,4-dimethyloctanoic acid;hydrochloride
CID 12870498
7-Imidazol-1-ylheptanoic acid;hydrochloride
CID 12870526
10-(1H-imidazol-1-yl)decanoic acid
CID 12803316
12-(1H-imidazol-1-yl)dodecanoic acid
CID 12803318

Frequently Asked Questions

What is the IUPAC name of methyl 7-imidazol-1-ylheptanoate?
The IUPAC name of methyl 7-imidazol-1-ylheptanoate (CID 3050286) is methyl 7-imidazol-1-ylheptanoate.
What is the SMILES notation for methyl 7-imidazol-1-ylheptanoate?
The canonical SMILES for methyl 7-imidazol-1-ylheptanoate is COC(=O)CCCCCCn1ccnc1.
What is the InChIKey of methyl 7-imidazol-1-ylheptanoate?
The InChIKey is DEXZIFVYYLEWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-15-11(14)6-4-2-3-5-8-13-9-7-12-10-13/h7,9-10H,2-6,8H2,1H3.
What are the key properties of methyl 7-imidazol-1-ylheptanoate?
methyl 7-imidazol-1-ylheptanoate has a molecular weight of 210.28 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-imidazol-1-ylheptanoate is sourced from PubChem (CID 3050286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).