imidazol-1-yl heptanoate

C10H16N2O2 — CID 175410491

IUPACimidazol-1-yl heptanoate
SMILESCCCCCCC(=O)On1ccnc1
InChIInChI=1S/C10H16N2O2/c1-2-3-4-5-6-10(13)14-12-8-7-11-9-12/h7-9H,2-6H2,1H3
InChIKeyWLKNXTDTUZXGQD-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.81
Rot. Bonds6

About imidazol-1-yl heptanoate

imidazol-1-yl heptanoate (PubChem CID 175410491) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is imidazol-1-yl heptanoate.

Molecular Properties

Compound Nameimidazol-1-yl heptanoate
PubChem CID175410491
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nameimidazol-1-yl heptanoate
SMILESCCCCCCC(=O)On1ccnc1
InChIInChI=1S/C10H16N2O2/c1-2-3-4-5-6-10(13)14-12-8-7-11-9-12/h7-9H,2-6H2,1H3
InChIKeyWLKNXTDTUZXGQD-UHFFFAOYSA-N
XLogP1.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.81
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

imidazol-1-yl tetradecanoate
CID 175546759
imidazol-1-yl hexanoate;iron
CID 175419360
imidazol-1-yl (Z)-octadec-9-enoate
CID 141294503
pyrrol-1-yl hexadecanoate
CID 174900784
imidazol-1-yl 2-butylhexanoate
CID 174655317
imidazol-1-yl 4-piperidin-1-ylbutanoate
CID 174984921
1-imidazol-1-ylpropan-2-yl docosanoate
CID 69025225
2-imidazol-1-ylethyl hexadecanoate;oxalic acid
CID 86116323
1-butoxyimidazole
CID 89011034
ethyl imidazol-1-yl carbonate
CID 174735954
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209

Frequently Asked Questions

What is the IUPAC name of imidazol-1-yl heptanoate?
The IUPAC name of imidazol-1-yl heptanoate (CID 175410491) is imidazol-1-yl heptanoate.
What is the SMILES notation for imidazol-1-yl heptanoate?
The canonical SMILES for imidazol-1-yl heptanoate is CCCCCCC(=O)On1ccnc1.
What is the InChIKey of imidazol-1-yl heptanoate?
The InChIKey is WLKNXTDTUZXGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-2-3-4-5-6-10(13)14-12-8-7-11-9-12/h7-9H,2-6H2,1H3.
What are the key properties of imidazol-1-yl heptanoate?
imidazol-1-yl heptanoate has a molecular weight of 196.25 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for imidazol-1-yl heptanoate is sourced from PubChem (CID 175410491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).