3-ethylheptanoic acid;1H-imidazole

C12H22N2O2 — CID 175118598

IUPAC3-ethylheptanoic acid;1H-imidazole
SMILESCCCCC(CC)CC(=O)O.c1c[nH]cn1
InChIInChI=1S/C9H18O2.C3H4N2/c1-3-5-6-8(4-2)7-9(10)11;1-2-5-3-4-1/h8H,3-7H2,1-2H3,(H,10,11);1-3H,(H,4,5)
InChIKeyZVHNFAXCNIBISB-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.09
Rot. Bonds6

About 3-ethylheptanoic acid;1H-imidazole

3-ethylheptanoic acid;1H-imidazole (PubChem CID 175118598) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-ethylheptanoic acid;1H-imidazole.

Molecular Properties

Compound Name3-ethylheptanoic acid;1H-imidazole
PubChem CID175118598
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name3-ethylheptanoic acid;1H-imidazole
SMILESCCCCC(CC)CC(=O)O.c1c[nH]cn1
InChIInChI=1S/C9H18O2.C3H4N2/c1-3-5-6-8(4-2)7-9(10)11;1-2-5-3-4-1/h8H,3-7H2,1-2H3,(H,10,11);1-3H,(H,4,5)
InChIKeyZVHNFAXCNIBISB-UHFFFAOYSA-N
XLogP3.09
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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bis(1H-imidazole);propanoic acid
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1H-imidazole;tetrabutylazanium
CID 175066888
3-ethyl-16-(2-ethylhexoxy)-16-oxohexadecanoic acid
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CID 88616770
2-ethylhexyl 3-imidazol-1-ylpropanoate;2-ethylhexyl prop-2-enoate;1H-imidazole
CID 158433700
3-heptylpentanedioic acid
CID 14574131
3-tetradecyloctadecanoic acid
CID 18954670
1,2-dicarboxyethyl-bis(2-ethylhexyl)sulfanium
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Frequently Asked Questions

What is the IUPAC name of 3-ethylheptanoic acid;1H-imidazole?
The IUPAC name of 3-ethylheptanoic acid;1H-imidazole (CID 175118598) is 3-ethylheptanoic acid;1H-imidazole.
What is the SMILES notation for 3-ethylheptanoic acid;1H-imidazole?
The canonical SMILES for 3-ethylheptanoic acid;1H-imidazole is CCCCC(CC)CC(=O)O.c1c[nH]cn1.
What is the InChIKey of 3-ethylheptanoic acid;1H-imidazole?
The InChIKey is ZVHNFAXCNIBISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.C3H4N2/c1-3-5-6-8(4-2)7-9(10)11;1-2-5-3-4-1/h8H,3-7H2,1-2H3,(H,10,11);1-3H,(H,4,5).
What are the key properties of 3-ethylheptanoic acid;1H-imidazole?
3-ethylheptanoic acid;1H-imidazole has a molecular weight of 226.32 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylheptanoic acid;1H-imidazole is sourced from PubChem (CID 175118598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).