tert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate

C17H24O6 — CID 167311092

IUPACtert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(COC(=O)C(C)(CO)CO)cc1
InChIInChI=1S/C17H24O6/c1-16(2,3)23-14(20)13-7-5-12(6-8-13)9-22-15(21)17(4,10-18)11-19/h5-8,18-19H,9-11H2,1-4H3
InChIKeyXPOUKMSVMDUJFA-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.68
Rot. Bonds6

About tert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate

tert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate (PubChem CID 167311092) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is tert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate
PubChem CID167311092
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Nametert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(COC(=O)C(C)(CO)CO)cc1
InChIInChI=1S/C17H24O6/c1-16(2,3)23-14(20)13-7-5-12(6-8-13)9-22-15(21)17(4,10-18)11-19/h5-8,18-19H,9-11H2,1-4H3
InChIKeyXPOUKMSVMDUJFA-UHFFFAOYSA-N
XLogP1.68
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzoate
CID 12018888
tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
CID 58148672
tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate
CID 57370866
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate
CID 134407020
4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid
CID 156817821
tert-butyl 4-[[[di(propan-2-yl)amino]-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methoxy]phosphanyl]oxymethyl]benzoate
CID 10256873
3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
CID 151236321
tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate
CID 129218173

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate?
The IUPAC name of tert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate (CID 167311092) is tert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate?
The canonical SMILES for tert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate is CC(C)(C)OC(=O)c1ccc(COC(=O)C(C)(CO)CO)cc1.
What is the InChIKey of tert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate?
The InChIKey is XPOUKMSVMDUJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-16(2,3)23-14(20)13-7-5-12(6-8-13)9-22-15(21)17(4,10-18)11-19/h5-8,18-19H,9-11H2,1-4H3.
What are the key properties of tert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate?
tert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate has a molecular weight of 324.37 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]benzoate is sourced from PubChem (CID 167311092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).