methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate

C8H12O5 — CID 142657753

IUPACmethyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(=O)CCC1(O)O
InChIInChI=1S/C8H12O5/c1-13-7(10)6-4-5(9)2-3-8(6,11)12/h6,11-12H,2-4H2,1H3
InChIKeyLUMDVGXXXXJLIG-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.79
Rot. Bonds1

About methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate

methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate (PubChem CID 142657753) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate
PubChem CID142657753
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namemethyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(=O)CCC1(O)O
InChIInChI=1S/C8H12O5/c1-13-7(10)6-4-5(9)2-3-8(6,11)12/h6,11-12H,2-4H2,1H3
InChIKeyLUMDVGXXXXJLIG-UHFFFAOYSA-N
XLogP-0.79
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate (CID 142657753) is methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate is COC(=O)C1CC(=O)CCC1(O)O.
What is the InChIKey of methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate?
The InChIKey is LUMDVGXXXXJLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-13-7(10)6-4-5(9)2-3-8(6,11)12/h6,11-12H,2-4H2,1H3.
What are the key properties of methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate?
methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate has a molecular weight of 188.18 g/mol, XLogP of -0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 142657753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).