3-[(1R)-1-ethyl-4-oxocyclohex-2-en-1-yl]propanoic acid

C11H16O3 — CID 14395468

IUPAC3-[(1R)-1-ethyl-4-oxocyclohex-2-en-1-yl]propanoic acid
SMILESCC[C@@]1(CCC(=O)O)C=CC(=O)CC1
InChIInChI=1S/C11H16O3/c1-2-11(8-5-10(13)14)6-3-9(12)4-7-11/h3,6H,2,4-5,7-8H2,1H3,(H,13,14)/t11-/m1/s1
InChIKeyRMHOFQAALZGVDQ-LLVKDONJSA-N
MW196.25 g/mol
LogP2.17
Rot. Bonds4

About 3-[(1R)-1-ethyl-4-oxocyclohex-2-en-1-yl]propanoic acid

3-[(1R)-1-ethyl-4-oxocyclohex-2-en-1-yl]propanoic acid (PubChem CID 14395468) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-[(1R)-1-ethyl-4-oxocyclohex-2-en-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1R)-1-ethyl-4-oxocyclohex-2-en-1-yl]propanoic acid
PubChem CID14395468
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-[(1R)-1-ethyl-4-oxocyclohex-2-en-1-yl]propanoic acid
SMILESCC[C@@]1(CCC(=O)O)C=CC(=O)CC1
InChIInChI=1S/C11H16O3/c1-2-11(8-5-10(13)14)6-3-9(12)4-7-11/h3,6H,2,4-5,7-8H2,1H3,(H,13,14)/t11-/m1/s1
InChIKeyRMHOFQAALZGVDQ-LLVKDONJSA-N
XLogP2.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-ethyl-4-oxocyclohex-2-en-1-yl]propanoic acid?
The IUPAC name of 3-[(1R)-1-ethyl-4-oxocyclohex-2-en-1-yl]propanoic acid (CID 14395468) is 3-[(1R)-1-ethyl-4-oxocyclohex-2-en-1-yl]propanoic acid.
What is the SMILES notation for 3-[(1R)-1-ethyl-4-oxocyclohex-2-en-1-yl]propanoic acid?
The canonical SMILES for 3-[(1R)-1-ethyl-4-oxocyclohex-2-en-1-yl]propanoic acid is CC[C@@]1(CCC(=O)O)C=CC(=O)CC1.
What is the InChIKey of 3-[(1R)-1-ethyl-4-oxocyclohex-2-en-1-yl]propanoic acid?
The InChIKey is RMHOFQAALZGVDQ-LLVKDONJSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-11(8-5-10(13)14)6-3-9(12)4-7-11/h3,6H,2,4-5,7-8H2,1H3,(H,13,14)/t11-/m1/s1.
What are the key properties of 3-[(1R)-1-ethyl-4-oxocyclohex-2-en-1-yl]propanoic acid?
3-[(1R)-1-ethyl-4-oxocyclohex-2-en-1-yl]propanoic acid has a molecular weight of 196.25 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-ethyl-4-oxocyclohex-2-en-1-yl]propanoic acid is sourced from PubChem (CID 14395468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).