1H-imidazol-5-yl hexanoate

C9H14N2O2 — CID 57270701

IUPAC1H-imidazol-5-yl hexanoate
SMILESCCCCCC(=O)Oc1cnc[nH]1
InChIInChI=1S/C9H14N2O2/c1-2-3-4-5-9(12)13-8-6-10-7-11-8/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyLRPZSRKBCZNFRB-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.90
Rot. Bonds5

About 1H-imidazol-5-yl hexanoate

1H-imidazol-5-yl hexanoate (PubChem CID 57270701) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1H-imidazol-5-yl hexanoate.

Molecular Properties

Compound Name1H-imidazol-5-yl hexanoate
PubChem CID57270701
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1H-imidazol-5-yl hexanoate
SMILESCCCCCC(=O)Oc1cnc[nH]1
InChIInChI=1S/C9H14N2O2/c1-2-3-4-5-9(12)13-8-6-10-7-11-8/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyLRPZSRKBCZNFRB-UHFFFAOYSA-N
XLogP1.90
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.90
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

[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
octyl 3-(1H-imidazol-5-yl)propanoate
CID 25133716
octyl 2-(1H-imidazol-5-yl)acetate
CID 25133039
1-(1H-imidazol-5-yl)octadec-9-en-1-one
CID 54081693
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
N-[2-(1H-imidazol-5-yl)ethyl]hexadecanamide
CID 171117218
N-[2-(1H-imidazol-5-yl)ethyl]heptanamide
CID 14712098

Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-5-yl hexanoate?
The IUPAC name of 1H-imidazol-5-yl hexanoate (CID 57270701) is 1H-imidazol-5-yl hexanoate.
What is the SMILES notation for 1H-imidazol-5-yl hexanoate?
The canonical SMILES for 1H-imidazol-5-yl hexanoate is CCCCCC(=O)Oc1cnc[nH]1.
What is the InChIKey of 1H-imidazol-5-yl hexanoate?
The InChIKey is LRPZSRKBCZNFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-3-4-5-9(12)13-8-6-10-7-11-8/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of 1H-imidazol-5-yl hexanoate?
1H-imidazol-5-yl hexanoate has a molecular weight of 182.22 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-5-yl hexanoate is sourced from PubChem (CID 57270701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).