benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate

C18H20O3 — CID 168825987

IUPACbenzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate
SMILESCC(C)(Cc1ccccc1O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H20O3/c1-18(2,12-15-10-6-7-11-16(15)19)17(20)21-13-14-8-4-3-5-9-14/h3-11,19H,12-13H2,1-2H3
InChIKeyKVCAKLXDOMOEGX-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.70
Rot. Bonds5

About benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate

benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate (PubChem CID 168825987) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namebenzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate
PubChem CID168825987
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Namebenzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate
SMILESCC(C)(Cc1ccccc1O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H20O3/c1-18(2,12-15-10-6-7-11-16(15)19)17(20)21-13-14-8-4-3-5-9-14/h3-11,19H,12-13H2,1-2H3
InChIKeyKVCAKLXDOMOEGX-UHFFFAOYSA-N
XLogP3.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate
CID 138549970
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 146490223
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate
CID 10185803
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate?
The IUPAC name of benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate (CID 168825987) is benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate?
The canonical SMILES for benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate is CC(C)(Cc1ccccc1O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate?
The InChIKey is KVCAKLXDOMOEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-18(2,12-15-10-6-7-11-16(15)19)17(20)21-13-14-8-4-3-5-9-14/h3-11,19H,12-13H2,1-2H3.
What are the key properties of benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate?
benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate has a molecular weight of 284.36 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-hydroxyphenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 168825987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).