methyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate

C8H12O4 — CID 92978930

IUPACmethyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(O)CCCCC1=O
InChIInChI=1S/C8H12O4/c1-12-7(10)8(11)5-3-2-4-6(8)9/h11H,2-5H2,1H3/t8-/m1/s1
InChIKeyCJKUIMQPWLRWOM-MRVPVSSYSA-N
MW172.18 g/mol
LogP0.03
Rot. Bonds1

About methyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate

methyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate (PubChem CID 92978930) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate
PubChem CID92978930
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(O)CCCCC1=O
InChIInChI=1S/C8H12O4/c1-12-7(10)8(11)5-3-2-4-6(8)9/h11H,2-5H2,1H3/t8-/m1/s1
InChIKeyCJKUIMQPWLRWOM-MRVPVSSYSA-N
XLogP0.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(1-chloroethyl)-2-oxocyclopentane-1-carboxylate
CID 174604024
methyl 2-oxo-1-prop-2-ynylcycloheptane-1-carboxylate
CID 121003047
methyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
CID 11806001
methyl (1S)-1-benzyl-2-oxocyclohexane-1-carboxylate
CID 13267388
methyl 1-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 5255758
methyl 2-oxo-1-propylcyclopentane-1-carboxylate
CID 10535487
methyl 1-[(Z)-N-hydroxy-C-[(Z)-N-hydroxy-C-(1-methoxycarbonyl-2-oxocyclopentyl)carbonimidoyl]carbonimidoyl]-2-oxocyclopentane-1-carboxylate
CID 135777494
methyl 1-(1-hydroxycyclopentyl)cyclohexane-1-carboxylate
CID 10059596
dimethyl (1R,5S)-2,6-dioxobicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 727231
2,2-dimethoxycyclooctan-1-one
CID 54523284
methyl (1R)-1-(3-methoxy-3-oxopropyl)-2-oxocyclopentane-1-carboxylate
CID 11593798
methyl 3-(1-methyl-2-oxocycloheptyl)propanoate
CID 14691914

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate (CID 92978930) is methyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate is COC(=O)[C@@]1(O)CCCCC1=O.
What is the InChIKey of methyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate?
The InChIKey is CJKUIMQPWLRWOM-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H12O4/c1-12-7(10)8(11)5-3-2-4-6(8)9/h11H,2-5H2,1H3/t8-/m1/s1.
What are the key properties of methyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate?
methyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate has a molecular weight of 172.18 g/mol, XLogP of 0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-hydroxy-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 92978930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).