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

C8H12O5 — CID 134438962

IUPACmethyl 5,5-dihydroxy-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(O)(O)CCC1=O
InChIInChI=1S/C8H12O5/c1-13-7(10)5-4-8(11,12)3-2-6(5)9/h5,11-12H,2-4H2,1H3
InChIKeyYMBSKJXVUWYEOQ-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.79
Rot. Bonds1

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

methyl 5,5-dihydroxy-2-oxocyclohexane-1-carboxylate (PubChem CID 134438962) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is methyl 5,5-dihydroxy-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-dihydroxy-2-oxocyclohexane-1-carboxylate
PubChem CID134438962
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namemethyl 5,5-dihydroxy-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(O)(O)CCC1=O
InChIInChI=1S/C8H12O5/c1-13-7(10)5-4-8(11,12)3-2-6(5)9/h5,11-12H,2-4H2,1H3
InChIKeyYMBSKJXVUWYEOQ-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dihydroxy-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 5,5-dihydroxy-2-oxocyclohexane-1-carboxylate (CID 134438962) is methyl 5,5-dihydroxy-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 5,5-dihydroxy-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 5,5-dihydroxy-2-oxocyclohexane-1-carboxylate is COC(=O)C1CC(O)(O)CCC1=O.
What is the InChIKey of methyl 5,5-dihydroxy-2-oxocyclohexane-1-carboxylate?
The InChIKey is YMBSKJXVUWYEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-13-7(10)5-4-8(11,12)3-2-6(5)9/h5,11-12H,2-4H2,1H3.
What are the key properties of methyl 5,5-dihydroxy-2-oxocyclohexane-1-carboxylate?
methyl 5,5-dihydroxy-2-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 5,5-dihydroxy-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 134438962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).