2-(1-hydroxy-3-methyl-5-oxocyclohexyl)acetic acid

C9H14O4 — CID 142927950

IUPAC2-(1-hydroxy-3-methyl-5-oxocyclohexyl)acetic acid
SMILESCC1CC(=O)CC(O)(CC(=O)O)C1
InChIInChI=1S/C9H14O4/c1-6-2-7(10)4-9(13,3-6)5-8(11)12/h6,13H,2-5H2,1H3,(H,11,12)
InChIKeyBEVNLCYCNJNPLQ-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.58
Rot. Bonds2

About 2-(1-hydroxy-3-methyl-5-oxocyclohexyl)acetic acid

2-(1-hydroxy-3-methyl-5-oxocyclohexyl)acetic acid (PubChem CID 142927950) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-(1-hydroxy-3-methyl-5-oxocyclohexyl)acetic acid.

Molecular Properties

Compound Name2-(1-hydroxy-3-methyl-5-oxocyclohexyl)acetic acid
PubChem CID142927950
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-(1-hydroxy-3-methyl-5-oxocyclohexyl)acetic acid
SMILESCC1CC(=O)CC(O)(CC(=O)O)C1
InChIInChI=1S/C9H14O4/c1-6-2-7(10)4-9(13,3-6)5-8(11)12/h6,13H,2-5H2,1H3,(H,11,12)
InChIKeyBEVNLCYCNJNPLQ-UHFFFAOYSA-N
XLogP0.58
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3-methyl-5-oxocyclohexyl)acetic acid?
The IUPAC name of 2-(1-hydroxy-3-methyl-5-oxocyclohexyl)acetic acid (CID 142927950) is 2-(1-hydroxy-3-methyl-5-oxocyclohexyl)acetic acid.
What is the SMILES notation for 2-(1-hydroxy-3-methyl-5-oxocyclohexyl)acetic acid?
The canonical SMILES for 2-(1-hydroxy-3-methyl-5-oxocyclohexyl)acetic acid is CC1CC(=O)CC(O)(CC(=O)O)C1.
What is the InChIKey of 2-(1-hydroxy-3-methyl-5-oxocyclohexyl)acetic acid?
The InChIKey is BEVNLCYCNJNPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6-2-7(10)4-9(13,3-6)5-8(11)12/h6,13H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-(1-hydroxy-3-methyl-5-oxocyclohexyl)acetic acid?
2-(1-hydroxy-3-methyl-5-oxocyclohexyl)acetic acid has a molecular weight of 186.21 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3-methyl-5-oxocyclohexyl)acetic acid is sourced from PubChem (CID 142927950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).