ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate

C13H16O4 — CID 117344546

IUPACethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(CC(C)O)cc1
InChIInChI=1S/C13H16O4/c1-3-17-13(16)12(15)11-6-4-10(5-7-11)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3
InChIKeyRDVUMEXZOLBSEC-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.36
Rot. Bonds5

About ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate

ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate (PubChem CID 117344546) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate
PubChem CID117344546
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(CC(C)O)cc1
InChIInChI=1S/C13H16O4/c1-3-17-13(16)12(15)11-6-4-10(5-7-11)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3
InChIKeyRDVUMEXZOLBSEC-UHFFFAOYSA-N
XLogP1.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.36
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

ethyl 2-oxo-2-(4-propylphenyl)acetate
CID 2758899
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-(4-dodecylphenyl)-2-oxoacetate
CID 141306424
ethyl 2-[4-[(1-methoxycyclopropyl)methyl]phenyl]-2-oxoacetate
CID 117108894
methyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate
CID 171865006
ethyl 2-[4-(difluoromethylsulfanyl)phenyl]-2-oxoacetate
CID 117404427
ethyl 2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-2-oxoacetate
CID 117489749
ethyl 5-(2-ethoxy-2-oxoacetyl)furan-2-carboxylate
CID 146010161
ethyl 4-(3-hydroxybutyl)benzoate
CID 71663434
ethyl 2-[3-(2,2-difluoroethyl)phenyl]-2-oxoacetate
CID 117357101
ethyl 2-[4-(2-methylpropyl)phenyl]acetate;methane
CID 23349504

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate (CID 117344546) is ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(CC(C)O)cc1.
What is the InChIKey of ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate?
The InChIKey is RDVUMEXZOLBSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-17-13(16)12(15)11-6-4-10(5-7-11)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate?
ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate has a molecular weight of 236.27 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate is sourced from PubChem (CID 117344546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).