tert-butyl 4-[5-(hydroxymethyl)-2-methylphenyl]benzoate

C19H22O3 — CID 178183523

IUPACtert-butyl 4-[5-(hydroxymethyl)-2-methylphenyl]benzoate
SMILESCc1ccc(CO)cc1-c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H22O3/c1-13-5-6-14(12-20)11-17(13)15-7-9-16(10-8-15)18(21)22-19(2,3)4/h5-11,20H,12H2,1-4H3
InChIKeyBLSNRXOMZRRUKS-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.11
Rot. Bonds3

About tert-butyl 4-[5-(hydroxymethyl)-2-methylphenyl]benzoate

tert-butyl 4-[5-(hydroxymethyl)-2-methylphenyl]benzoate (PubChem CID 178183523) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is tert-butyl 4-[5-(hydroxymethyl)-2-methylphenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[5-(hydroxymethyl)-2-methylphenyl]benzoate
PubChem CID178183523
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Nametert-butyl 4-[5-(hydroxymethyl)-2-methylphenyl]benzoate
SMILESCc1ccc(CO)cc1-c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H22O3/c1-13-5-6-14(12-20)11-17(13)15-7-9-16(10-8-15)18(21)22-19(2,3)4/h5-11,20H,12H2,1-4H3
InChIKeyBLSNRXOMZRRUKS-UHFFFAOYSA-N
XLogP4.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-(2-methylphenyl)benzoate
CID 139686014
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
CID 58148672
tert-butyl 3-hydroxy-4-(4-methylphenyl)benzoate
CID 175791059
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110
tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate
CID 57370866
tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane
CID 143794489
tert-butyl 4-[2-(hydroxymethyl)-3-methoxyphenyl]benzoate
CID 178183491
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(hydroxymethyl)-2-methylphenyl]benzoate?
The IUPAC name of tert-butyl 4-[5-(hydroxymethyl)-2-methylphenyl]benzoate (CID 178183523) is tert-butyl 4-[5-(hydroxymethyl)-2-methylphenyl]benzoate.
What is the SMILES notation for tert-butyl 4-[5-(hydroxymethyl)-2-methylphenyl]benzoate?
The canonical SMILES for tert-butyl 4-[5-(hydroxymethyl)-2-methylphenyl]benzoate is Cc1ccc(CO)cc1-c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[5-(hydroxymethyl)-2-methylphenyl]benzoate?
The InChIKey is BLSNRXOMZRRUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-13-5-6-14(12-20)11-17(13)15-7-9-16(10-8-15)18(21)22-19(2,3)4/h5-11,20H,12H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(hydroxymethyl)-2-methylphenyl]benzoate?
tert-butyl 4-[5-(hydroxymethyl)-2-methylphenyl]benzoate has a molecular weight of 298.38 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(hydroxymethyl)-2-methylphenyl]benzoate is sourced from PubChem (CID 178183523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).