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'}

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Related Compounds

methyl (8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295169
methyl (5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295170
methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate
CID 14805634
methyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate
CID 639206
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
cis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate
CID 12561750
methyl (1R,5S,6S,9S)-11,11-dimethyl-2-methylidene-3-oxotricyclo[4.3.2.01,5]undecane-9-carboxylate
CID 23247890
methyl (5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-3,11-dioxo-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 99571399
pentamethyl (8E)-13-oxocyclopentadec-8-ene-1,1,6,6,11-pentacarboxylate
CID 10601839
cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid
CID 118663309
trans-methyl (1S,3S)-2,2,3-trimethyl-4-oxocyclohexane-1-carboxylate
CID 99985123
methyl 2,2,6,6-tetramethyl-5-oxooxane-3-carboxylate
CID 141382911

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).