ethyl 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetate

C14H18O4 — CID 117108883

IUPACethyl 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc(CC(C)(C)O)c1
InChIInChI=1S/C14H18O4/c1-4-18-13(16)12(15)11-7-5-6-10(8-11)9-14(2,3)17/h5-8,17H,4,9H2,1-3H3
InChIKeyFINXANSYHLHIAR-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.75
Rot. Bonds5

About ethyl 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetate

ethyl 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetate (PubChem CID 117108883) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetate
PubChem CID117108883
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cccc(CC(C)(C)O)c1
InChIInChI=1S/C14H18O4/c1-4-18-13(16)12(15)11-7-5-6-10(8-11)9-14(2,3)17/h5-8,17H,4,9H2,1-3H3
InChIKeyFINXANSYHLHIAR-UHFFFAOYSA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetic acid
CID 117109001
ethyl 2-[3-(methoxymethyl)phenyl]-2-oxoacetate
CID 117317819
ethyl 2-[3-(2,2-difluoroethyl)phenyl]-2-oxoacetate
CID 117357101
ethyl 2-oxo-2-(3-phenylphenyl)acetate
CID 42639767
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-[3-(1-fluoroethyl)phenyl]-2-oxoacetate
CID 117321599
ethyl 2-[3-(carbamoylamino)phenyl]-2-oxoacetate
CID 117344331
1-[3-(2-amino-2-methylpropyl)phenyl]-2-methylpropan-2-ol
CID 117111965
ethyl 2-oxo-2-(4-propylphenyl)acetate
CID 2758899
ethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate
CID 117480834
ethyl 2-[3-(oxan-4-yloxy)phenyl]-2-oxoacetate
CID 117445953
ethyl 3-(aminomethyl)benzoate
CID 15079215

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetate (CID 117108883) is ethyl 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1cccc(CC(C)(C)O)c1.
What is the InChIKey of ethyl 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetate?
The InChIKey is FINXANSYHLHIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-18-13(16)12(15)11-7-5-6-10(8-11)9-14(2,3)17/h5-8,17H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetate?
ethyl 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetate has a molecular weight of 250.29 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-hydroxy-2-methylpropyl)phenyl]-2-oxoacetate is sourced from PubChem (CID 117108883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).