2-(1-hydroxy-2-oxocyclohexyl)acetic acid

C8H12O4 — CID 74342881

IUPAC2-(1-hydroxy-2-oxocyclohexyl)acetic acid
SMILESO=C(O)CC1(O)CCCCC1=O
InChIInChI=1S/C8H12O4/c9-6-3-1-2-4-8(6,12)5-7(10)11/h12H,1-5H2,(H,10,11)
InChIKeyCKKMWFCXOYSKFP-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.34
Rot. Bonds2

About 2-(1-hydroxy-2-oxocyclohexyl)acetic acid

2-(1-hydroxy-2-oxocyclohexyl)acetic acid (PubChem CID 74342881) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-(1-hydroxy-2-oxocyclohexyl)acetic acid.

Molecular Properties

Compound Name2-(1-hydroxy-2-oxocyclohexyl)acetic acid
PubChem CID74342881
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-(1-hydroxy-2-oxocyclohexyl)acetic acid
SMILESO=C(O)CC1(O)CCCCC1=O
InChIInChI=1S/C8H12O4/c9-6-3-1-2-4-8(6,12)5-7(10)11/h12H,1-5H2,(H,10,11)
InChIKeyCKKMWFCXOYSKFP-UHFFFAOYSA-N
XLogP0.34
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-oxocyclohexyl)acetic acid?
The IUPAC name of 2-(1-hydroxy-2-oxocyclohexyl)acetic acid (CID 74342881) is 2-(1-hydroxy-2-oxocyclohexyl)acetic acid.
What is the SMILES notation for 2-(1-hydroxy-2-oxocyclohexyl)acetic acid?
The canonical SMILES for 2-(1-hydroxy-2-oxocyclohexyl)acetic acid is O=C(O)CC1(O)CCCCC1=O.
What is the InChIKey of 2-(1-hydroxy-2-oxocyclohexyl)acetic acid?
The InChIKey is CKKMWFCXOYSKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c9-6-3-1-2-4-8(6,12)5-7(10)11/h12H,1-5H2,(H,10,11).
What are the key properties of 2-(1-hydroxy-2-oxocyclohexyl)acetic acid?
2-(1-hydroxy-2-oxocyclohexyl)acetic acid has a molecular weight of 172.18 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-oxocyclohexyl)acetic acid is sourced from PubChem (CID 74342881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).