3-hydroxy-5-oxocyclohexane-1-carboxylic acid

C7H10O4 — CID 83480053

IUPAC3-hydroxy-5-oxocyclohexane-1-carboxylic acid
SMILESO=C1CC(O)CC(C(=O)O)C1
InChIInChI=1S/C7H10O4/c8-5-1-4(7(10)11)2-6(9)3-5/h4-5,8H,1-3H2,(H,10,11)
InChIKeyBWRTYEXRNVPSRF-UHFFFAOYSA-N
MW158.15 g/mol
LogP-0.20
Rot. Bonds1

About 3-hydroxy-5-oxocyclohexane-1-carboxylic acid

3-hydroxy-5-oxocyclohexane-1-carboxylic acid (PubChem CID 83480053) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 3-hydroxy-5-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-5-oxocyclohexane-1-carboxylic acid
PubChem CID83480053
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name3-hydroxy-5-oxocyclohexane-1-carboxylic acid
SMILESO=C1CC(O)CC(C(=O)O)C1
InChIInChI=1S/C7H10O4/c8-5-1-4(7(10)11)2-6(9)3-5/h4-5,8H,1-3H2,(H,10,11)
InChIKeyBWRTYEXRNVPSRF-UHFFFAOYSA-N
XLogP-0.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 3-hydroxy-5-oxocyclohexane-1-carboxylic acid (CID 83480053) is 3-hydroxy-5-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-hydroxy-5-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 3-hydroxy-5-oxocyclohexane-1-carboxylic acid is O=C1CC(O)CC(C(=O)O)C1.
What is the InChIKey of 3-hydroxy-5-oxocyclohexane-1-carboxylic acid?
The InChIKey is BWRTYEXRNVPSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c8-5-1-4(7(10)11)2-6(9)3-5/h4-5,8H,1-3H2,(H,10,11).
What are the key properties of 3-hydroxy-5-oxocyclohexane-1-carboxylic acid?
3-hydroxy-5-oxocyclohexane-1-carboxylic acid has a molecular weight of 158.15 g/mol, XLogP of -0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 83480053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).