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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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).