methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate

C10H16O4 — CID 135039280

IUPACmethyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1(C)C(=O)CC(C)(C)C1O
InChIInChI=1S/C10H16O4/c1-9(2)5-6(11)10(3,7(9)12)8(13)14-4/h7,12H,5H2,1-4H3
InChIKeyXSGRATIVKWPVLB-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.53
Rot. Bonds1

About methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate

methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate (PubChem CID 135039280) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate
PubChem CID135039280
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1(C)C(=O)CC(C)(C)C1O
InChIInChI=1S/C10H16O4/c1-9(2)5-6(11)10(3,7(9)12)8(13)14-4/h7,12H,5H2,1-4H3
InChIKeyXSGRATIVKWPVLB-UHFFFAOYSA-N
XLogP0.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.53
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 4-hydroxy-3-methyl-2-oxospiro[4.5]decane-3-carboxylate
CID 135039306
trans-methyl (1R,2S)-1,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 11116480
cis-methyl (1R,2R)-1,2-dimethyl-6-oxocyclohexane-1-carboxylate
CID 146260814
methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134975616
methyl 2-(cyclohexen-1-yl)-1-methyl-5-oxocyclopentane-1-carboxylate
CID 24972285
methyl 1-methyl-2-methylidene-5-oxocyclopentane-1-carboxylate
CID 15064856
methyl 4-methyl-3-oxopiperidine-4-carboxylate
CID 84654077
dimethyl (1S,6S)-6-hydroxy-1,3-dimethylcyclohexa-2,4-diene-1,2-dicarboxylate
CID 44515190
methyl 1,3,3-trimethyl-5-oxocyclohexane-1-carboxylate
CID 13394829
dimethyl (1S,6R)-1,6-dimethyl-4-oxocyclohex-2-ene-1,2-dicarboxylate
CID 15338544
methyl 3,3-dimethyl-9-oxotricyclo[3.3.1.02,8]nonane-1-carboxylate
CID 102508654
sodium;hydride;methyl 4,4-dimethyl-2,6-dioxocyclohexane-1-carboxylate
CID 173414595

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate (CID 135039280) is methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate is COC(=O)C1(C)C(=O)CC(C)(C)C1O.
What is the InChIKey of methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate?
The InChIKey is XSGRATIVKWPVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-9(2)5-6(11)10(3,7(9)12)8(13)14-4/h7,12H,5H2,1-4H3.
What are the key properties of methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate?
methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate has a molecular weight of 200.23 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 135039280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).