3-[(1S)-1-ethyl-2-oxocyclohexyl]propanoic acid

C11H18O3 — CID 54536642

IUPAC3-[(1S)-1-ethyl-2-oxocyclohexyl]propanoic acid
SMILESCC[C@@]1(CCC(=O)O)CCCCC1=O
InChIInChI=1S/C11H18O3/c1-2-11(8-6-10(13)14)7-4-3-5-9(11)12/h2-8H2,1H3,(H,13,14)/t11-/m0/s1
InChIKeyZAGBVHQQNQKISO-NSHDSACASA-N
MW198.26 g/mol
LogP2.39
Rot. Bonds4

About 3-[(1S)-1-ethyl-2-oxocyclohexyl]propanoic acid

3-[(1S)-1-ethyl-2-oxocyclohexyl]propanoic acid (PubChem CID 54536642) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-[(1S)-1-ethyl-2-oxocyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[(1S)-1-ethyl-2-oxocyclohexyl]propanoic acid
PubChem CID54536642
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3-[(1S)-1-ethyl-2-oxocyclohexyl]propanoic acid
SMILESCC[C@@]1(CCC(=O)O)CCCCC1=O
InChIInChI=1S/C11H18O3/c1-2-11(8-6-10(13)14)7-4-3-5-9(11)12/h2-8H2,1H3,(H,13,14)/t11-/m0/s1
InChIKeyZAGBVHQQNQKISO-NSHDSACASA-N
XLogP2.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-ethyl-2-oxocyclohexyl]propanoic acid?
The IUPAC name of 3-[(1S)-1-ethyl-2-oxocyclohexyl]propanoic acid (CID 54536642) is 3-[(1S)-1-ethyl-2-oxocyclohexyl]propanoic acid.
What is the SMILES notation for 3-[(1S)-1-ethyl-2-oxocyclohexyl]propanoic acid?
The canonical SMILES for 3-[(1S)-1-ethyl-2-oxocyclohexyl]propanoic acid is CC[C@@]1(CCC(=O)O)CCCCC1=O.
What is the InChIKey of 3-[(1S)-1-ethyl-2-oxocyclohexyl]propanoic acid?
The InChIKey is ZAGBVHQQNQKISO-NSHDSACASA-N. The full InChI is InChI=1S/C11H18O3/c1-2-11(8-6-10(13)14)7-4-3-5-9(11)12/h2-8H2,1H3,(H,13,14)/t11-/m0/s1.
What are the key properties of 3-[(1S)-1-ethyl-2-oxocyclohexyl]propanoic acid?
3-[(1S)-1-ethyl-2-oxocyclohexyl]propanoic acid has a molecular weight of 198.26 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-ethyl-2-oxocyclohexyl]propanoic acid is sourced from PubChem (CID 54536642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).