methyl 4-(4-hydroxy-3-propan-2-ylphenyl)-4-oxobutanoate

C14H18O4 — CID 82550663

IUPACmethyl 4-(4-hydroxy-3-propan-2-ylphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(O)c(C(C)C)c1
InChIInChI=1S/C14H18O4/c1-9(2)11-8-10(4-5-13(11)16)12(15)6-7-14(17)18-3/h4-5,8-9,16H,6-7H2,1-3H3
InChIKeyQTYUGXDYUXOTSL-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.65
Rot. Bonds5

About methyl 4-(4-hydroxy-3-propan-2-ylphenyl)-4-oxobutanoate

methyl 4-(4-hydroxy-3-propan-2-ylphenyl)-4-oxobutanoate (PubChem CID 82550663) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 4-(4-hydroxy-3-propan-2-ylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-hydroxy-3-propan-2-ylphenyl)-4-oxobutanoate
PubChem CID82550663
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 4-(4-hydroxy-3-propan-2-ylphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(O)c(C(C)C)c1
InChIInChI=1S/C14H18O4/c1-9(2)11-8-10(4-5-13(11)16)12(15)6-7-14(17)18-3/h4-5,8-9,16H,6-7H2,1-3H3
InChIKeyQTYUGXDYUXOTSL-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-hydroxy-4-prop-2-enylphenyl)-4-oxobutanoate
CID 21450289
methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate
CID 66478875
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate
CID 20536405
methyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82554234
1-(4-methoxy-3-propan-2-ylphenyl)-3-(propan-2-ylamino)propan-1-one
CID 94275905
methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate
CID 23329129
ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
CID 103601084
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
CID 2531730
methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 527312
methyl 3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propanoate
CID 14401625
methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
CID 10871655

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-hydroxy-3-propan-2-ylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-hydroxy-3-propan-2-ylphenyl)-4-oxobutanoate (CID 82550663) is methyl 4-(4-hydroxy-3-propan-2-ylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-hydroxy-3-propan-2-ylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-hydroxy-3-propan-2-ylphenyl)-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(O)c(C(C)C)c1.
What is the InChIKey of methyl 4-(4-hydroxy-3-propan-2-ylphenyl)-4-oxobutanoate?
The InChIKey is QTYUGXDYUXOTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9(2)11-8-10(4-5-13(11)16)12(15)6-7-14(17)18-3/h4-5,8-9,16H,6-7H2,1-3H3.
What are the key properties of methyl 4-(4-hydroxy-3-propan-2-ylphenyl)-4-oxobutanoate?
methyl 4-(4-hydroxy-3-propan-2-ylphenyl)-4-oxobutanoate has a molecular weight of 250.29 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-hydroxy-3-propan-2-ylphenyl)-4-oxobutanoate is sourced from PubChem (CID 82550663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).