methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate

C8H12O4 — CID 71336959

IUPACmethyl 5-hydroxy-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(O)CCC1=O
InChIInChI=1S/C8H12O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h5-6,9H,2-4H2,1H3
InChIKeyHQWXWNYESIUABE-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.11
Rot. Bonds1

About methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate

methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate (PubChem CID 71336959) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-2-oxocyclohexane-1-carboxylate
PubChem CID71336959
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 5-hydroxy-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(O)CCC1=O
InChIInChI=1S/C8H12O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h5-6,9H,2-4H2,1H3
InChIKeyHQWXWNYESIUABE-UHFFFAOYSA-N
XLogP-0.11
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 ≤ 5-0.11
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 2-oxo-5-phenylcyclohexane-1-carboxylate
CID 77230423
dimethyl 4,6-dioxocyclohexane-1,3-dicarboxylate
CID 142217658
methyl 3-(cyclopropanecarbonyl)-4-oxocyclohexane-1-carboxylate
CID 71222930
cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate
CID 34177212
cis-methyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11040926
dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 721750
methyl (3S)-4-oxopiperidine-3-carboxylate
CID 7005146
methyl 2,4-dioxocyclohexane-1-carboxylate
CID 54185226
methyl (2Z)-2-(2-methoxycarbonylcyclopropylidene)cyclopropane-1-carboxylate
CID 177449597
methyl (1R)-3-hydroxycyclopentane-1-carboxylate
CID 90130718
cis-methyl (1S,3R)-3-hydroxycyclopentane-1-carboxylate
CID 58928079
methyl (1R,5R,6S)-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130877712

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate (CID 71336959) is methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate is COC(=O)C1CC(O)CCC1=O.
What is the InChIKey of methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate?
The InChIKey is HQWXWNYESIUABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h5-6,9H,2-4H2,1H3.
What are the key properties of methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate?
methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate has a molecular weight of 172.18 g/mol, XLogP of -0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 71336959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).