2-[(1R)-1-hydroxy-2-oxocyclohexyl]acetic acid

C8H12O4 — CID 24879605

IUPAC2-[(1R)-1-hydroxy-2-oxocyclohexyl]acetic acid
SMILESO=C(O)C[C@]1(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)/t8-/m1/s1
InChIKeyCKKMWFCXOYSKFP-MRVPVSSYSA-N
MW172.18 g/mol
LogP0.34
Rot. Bonds2

About 2-[(1R)-1-hydroxy-2-oxocyclohexyl]acetic acid

2-[(1R)-1-hydroxy-2-oxocyclohexyl]acetic acid (PubChem CID 24879605) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-[(1R)-1-hydroxy-2-oxocyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-1-hydroxy-2-oxocyclohexyl]acetic acid
PubChem CID24879605
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-[(1R)-1-hydroxy-2-oxocyclohexyl]acetic acid
SMILESO=C(O)C[C@]1(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)/t8-/m1/s1
InChIKeyCKKMWFCXOYSKFP-MRVPVSSYSA-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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Related Compounds

2-(1-Hydroxycyclohexyl)acetic acid
CID 248153
(2R)-trihomocitrate(3-)
CID 44123319
2-Oxo-2-(2-oxocyclohexyl)acetic acid
CID 102487
4-Cyclohexyl-2,4-dioxo-butanoic acid
CID 510877
Methyl 2-(1-hydroxy-4-oxocyclohexyl)acetate
CID 14287058
2-(1-Hydroxy-4-oxocyclohexyl)acetic acid
CID 19068133
(2R)-trihomocitric acid
CID 24892804
2-Butyl-2-hydroxybutanedioic acid
CID 18913334
Cyclohexanoyl glyoxylic acid
CID 129710656
5-Cyclohexyl-2,4-dioxo-pentanoic acid
CID 510878
2-(1-Hydroxy-2-oxocyclohexyl)acetic acid
CID 74342881
1-Hydroxy-2-oxocyclohexane-1-carboxylic acid
CID 90919530

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-hydroxy-2-oxocyclohexyl]acetic acid?
The IUPAC name of 2-[(1R)-1-hydroxy-2-oxocyclohexyl]acetic acid (CID 24879605) is 2-[(1R)-1-hydroxy-2-oxocyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R)-1-hydroxy-2-oxocyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R)-1-hydroxy-2-oxocyclohexyl]acetic acid is O=C(O)C[C@]1(O)CCCCC1=O.
What is the InChIKey of 2-[(1R)-1-hydroxy-2-oxocyclohexyl]acetic acid?
The InChIKey is CKKMWFCXOYSKFP-MRVPVSSYSA-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)/t8-/m1/s1.
What are the key properties of 2-[(1R)-1-hydroxy-2-oxocyclohexyl]acetic acid?
2-[(1R)-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-[(1R)-1-hydroxy-2-oxocyclohexyl]acetic acid is sourced from PubChem (CID 24879605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).