methyl 4-[4-(hydroxymethyl)phenyl]-3,3-dimethyl-4-oxobutanoate

C14H18O4 — CID 71223794

IUPACmethyl 4-[4-(hydroxymethyl)phenyl]-3,3-dimethyl-4-oxobutanoate
SMILESCOC(=O)CC(C)(C)C(=O)c1ccc(CO)cc1
InChIInChI=1S/C14H18O4/c1-14(2,8-12(16)18-3)13(17)11-6-4-10(9-15)5-7-11/h4-7,15H,8-9H2,1-3H3
InChIKeyBXIBWWYHFSPJRO-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.95
Rot. Bonds5

About methyl 4-[4-(hydroxymethyl)phenyl]-3,3-dimethyl-4-oxobutanoate

methyl 4-[4-(hydroxymethyl)phenyl]-3,3-dimethyl-4-oxobutanoate (PubChem CID 71223794) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 4-[4-(hydroxymethyl)phenyl]-3,3-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(hydroxymethyl)phenyl]-3,3-dimethyl-4-oxobutanoate
PubChem CID71223794
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 4-[4-(hydroxymethyl)phenyl]-3,3-dimethyl-4-oxobutanoate
SMILESCOC(=O)CC(C)(C)C(=O)c1ccc(CO)cc1
InChIInChI=1S/C14H18O4/c1-14(2,8-12(16)18-3)13(17)11-6-4-10(9-15)5-7-11/h4-7,15H,8-9H2,1-3H3
InChIKeyBXIBWWYHFSPJRO-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3,3-dimethyl-4-oxo-4-phenylbutanoate
CID 57437539
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methyl 4-[[4-(hydroxymethyl)benzoyl]-methylamino]butanoate
CID 55006062
methyl 2,2-dimethyl-3-oxo-3-(4-propylphenyl)propanoate
CID 116919228
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
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4-(hydroxymethyl)-N-(1-hydroxy-2-methylbutan-2-yl)benzamide
CID 64558344
cyclopropane;4-(hydroxymethyl)benzoic acid
CID 67743038
ethyl 4-[4-(3-chloropropoxy)phenyl]-3,3-dimethyl-4-oxobutanoate
CID 59651987
methyl N-[4-(hydroxymethyl)phenyl]carbamate
CID 64793961
acetic acid;[4-(hydroxymethyl)phenyl]methanol
CID 71354218
tert-butyl N-[4-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]thiophen-3-yl]carbamate
CID 58208093

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(hydroxymethyl)phenyl]-3,3-dimethyl-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(hydroxymethyl)phenyl]-3,3-dimethyl-4-oxobutanoate (CID 71223794) is methyl 4-[4-(hydroxymethyl)phenyl]-3,3-dimethyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(hydroxymethyl)phenyl]-3,3-dimethyl-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(hydroxymethyl)phenyl]-3,3-dimethyl-4-oxobutanoate is COC(=O)CC(C)(C)C(=O)c1ccc(CO)cc1.
What is the InChIKey of methyl 4-[4-(hydroxymethyl)phenyl]-3,3-dimethyl-4-oxobutanoate?
The InChIKey is BXIBWWYHFSPJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-14(2,8-12(16)18-3)13(17)11-6-4-10(9-15)5-7-11/h4-7,15H,8-9H2,1-3H3.
What are the key properties of methyl 4-[4-(hydroxymethyl)phenyl]-3,3-dimethyl-4-oxobutanoate?
methyl 4-[4-(hydroxymethyl)phenyl]-3,3-dimethyl-4-oxobutanoate has a molecular weight of 250.29 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(hydroxymethyl)phenyl]-3,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 71223794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).