methyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate

C15H18O4 — CID 134966986

IUPACmethyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate
SMILESCOC(=O)C1(C)C(=O)C(O)C(C)C1c1ccccc1
InChIInChI=1S/C15H18O4/c1-9-11(10-7-5-4-6-8-10)15(2,14(18)19-3)13(17)12(9)16/h4-9,11-12,16H,1-3H3
InChIKeyMOWAFHIINLYHEK-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.53
Rot. Bonds2

About methyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate

methyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate (PubChem CID 134966986) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate
PubChem CID134966986
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namemethyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate
SMILESCOC(=O)C1(C)C(=O)C(O)C(C)C1c1ccccc1
InChIInChI=1S/C15H18O4/c1-9-11(10-7-5-4-6-8-10)15(2,14(18)19-3)13(17)12(9)16/h4-9,11-12,16H,1-3H3
InChIKeyMOWAFHIINLYHEK-UHFFFAOYSA-N
XLogP1.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.53
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 (1S,2R,3R)-2-methyl-1,3-diphenylcyclopropane-1-carboxylate
CID 102081874
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
methyl 5,5-dimethyl-2,3,4-triphenylbicyclo[2.1.0]pentane-1-carboxylate
CID 11834726
trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate
CID 134966090
dimethyl 4-methyl-2,5-diphenyl-2,3-dihydropyrrole-3,4-dicarboxylate
CID 171976789
methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate
CID 118237237
3-hydroxy-5,5-dimethyl-4-phenyloxolan-2-one
CID 18436228
(2,2,4-trimethyl-3-phenylcyclobutyl)benzene
CID 175871600
methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate
CID 166439618
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248
methyl 3-hydroxy-4,4-dimethyl-5-oxo-2,2-diphenyloxolane-3-carboxylate
CID 14077313

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate?
The IUPAC name of methyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate (CID 134966986) is methyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate is COC(=O)C1(C)C(=O)C(O)C(C)C1c1ccccc1.
What is the InChIKey of methyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate?
The InChIKey is MOWAFHIINLYHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-9-11(10-7-5-4-6-8-10)15(2,14(18)19-3)13(17)12(9)16/h4-9,11-12,16H,1-3H3.
What are the key properties of methyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate?
methyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 134966986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).