2-[(1S)-3-oxocyclohexyl]acetic acid

C8H12O3 — CID 7122931

IUPAC2-[(1S)-3-oxocyclohexyl]acetic acid
SMILESO=C(O)C[C@H]1CCCC(=O)C1
InChIInChI=1S/C8H12O3/c9-7-3-1-2-6(4-7)5-8(10)11/h6H,1-5H2,(H,10,11)/t6-/m0/s1
InChIKeyRYTWPAUCABOYJP-LURJTMIESA-N
MW156.18 g/mol
LogP1.22
Rot. Bonds2

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

2-[(1S)-3-oxocyclohexyl]acetic acid (PubChem CID 7122931) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-[(1S)-3-oxocyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-3-oxocyclohexyl]acetic acid
PubChem CID7122931
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2-[(1S)-3-oxocyclohexyl]acetic acid
SMILESO=C(O)C[C@H]1CCCC(=O)C1
InChIInChI=1S/C8H12O3/c9-7-3-1-2-6(4-7)5-8(10)11/h6H,1-5H2,(H,10,11)/t6-/m0/s1
InChIKeyRYTWPAUCABOYJP-LURJTMIESA-N
XLogP1.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-oxocyclohexyl]acetic acid?
The IUPAC name of 2-[(1S)-3-oxocyclohexyl]acetic acid (CID 7122931) is 2-[(1S)-3-oxocyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S)-3-oxocyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S)-3-oxocyclohexyl]acetic acid is O=C(O)C[C@H]1CCCC(=O)C1.
What is the InChIKey of 2-[(1S)-3-oxocyclohexyl]acetic acid?
The InChIKey is RYTWPAUCABOYJP-LURJTMIESA-N. The full InChI is InChI=1S/C8H12O3/c9-7-3-1-2-6(4-7)5-8(10)11/h6H,1-5H2,(H,10,11)/t6-/m0/s1.
What are the key properties of 2-[(1S)-3-oxocyclohexyl]acetic acid?
2-[(1S)-3-oxocyclohexyl]acetic acid has a molecular weight of 156.18 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-oxocyclohexyl]acetic acid is sourced from PubChem (CID 7122931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).