ethyl octanoate;1H-imidazole

C13H24N2O2 — CID 175401289

IUPACethyl octanoate;1H-imidazole
SMILESCCCCCCCC(=O)OCC.c1c[nH]cn1
InChIInChI=1S/C10H20O2.C3H4N2/c1-3-5-6-7-8-9-10(11)12-4-2;1-2-5-3-4-1/h3-9H2,1-2H3;1-3H,(H,4,5)
InChIKeyYQGLBCSCSMFOMS-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.32
Rot. Bonds7

About ethyl octanoate;1H-imidazole

ethyl octanoate;1H-imidazole (PubChem CID 175401289) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is ethyl octanoate;1H-imidazole.

Molecular Properties

Compound Nameethyl octanoate;1H-imidazole
PubChem CID175401289
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nameethyl octanoate;1H-imidazole
SMILESCCCCCCCC(=O)OCC.c1c[nH]cn1
InChIInChI=1S/C10H20O2.C3H4N2/c1-3-5-6-7-8-9-10(11)12-4-2;1-2-5-3-4-1/h3-9H2,1-2H3;1-3H,(H,4,5)
InChIKeyYQGLBCSCSMFOMS-UHFFFAOYSA-N
XLogP3.32
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.32
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

ethyl pentanoate;1H-imidazole
CID 175410949
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl undecanoate
CID 12327
ethyl decanoate;methanol
CID 161391102
ethyl octanoate;octanoic acid
CID 18625122
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl hexanoate;gallane
CID 174708288
ethyl hexanoate;gadolinium
CID 174444534
ethyl hexanoate;tungsten
CID 175314088
ethyl hexanoate;zirconium(2+)
CID 161370000

Frequently Asked Questions

What is the IUPAC name of ethyl octanoate;1H-imidazole?
The IUPAC name of ethyl octanoate;1H-imidazole (CID 175401289) is ethyl octanoate;1H-imidazole.
What is the SMILES notation for ethyl octanoate;1H-imidazole?
The canonical SMILES for ethyl octanoate;1H-imidazole is CCCCCCCC(=O)OCC.c1c[nH]cn1.
What is the InChIKey of ethyl octanoate;1H-imidazole?
The InChIKey is YQGLBCSCSMFOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C3H4N2/c1-3-5-6-7-8-9-10(11)12-4-2;1-2-5-3-4-1/h3-9H2,1-2H3;1-3H,(H,4,5).
What are the key properties of ethyl octanoate;1H-imidazole?
ethyl octanoate;1H-imidazole has a molecular weight of 240.35 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl octanoate;1H-imidazole is sourced from PubChem (CID 175401289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).