benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate

C18H20O3 — CID 101128345

IUPACbenzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
SMILESCC(C)(C(=O)OCc1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C18H20O3/c1-18(2,16(19)15-11-7-4-8-12-15)17(20)21-13-14-9-5-3-6-10-14/h3-12,16,19H,13H2,1-2H3
InChIKeyHHWOUCXFAKJZPI-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.49
Rot. Bonds5

About benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate

benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate (PubChem CID 101128345) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
PubChem CID101128345
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Namebenzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
SMILESCC(C)(C(=O)OCc1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C18H20O3/c1-18(2,16(19)15-11-7-4-8-12-15)17(20)21-13-14-9-5-3-6-10-14/h3-12,16,19H,13H2,1-2H3
InChIKeyHHWOUCXFAKJZPI-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl (E)-2,2,3-trimethylhex-4-enoate
CID 22173643
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
(3R)-3-hydroxy-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 96839766
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 2,2-diethyl-3-hydroxybutanoate
CID 172821532
ethyl 3-hydroxy-3-(3-hydroxyphenyl)-2,2-dimethylpropanoate
CID 62396997

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate?
The IUPAC name of benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate (CID 101128345) is benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate.
What is the SMILES notation for benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate?
The canonical SMILES for benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate is CC(C)(C(=O)OCc1ccccc1)C(O)c1ccccc1.
What is the InChIKey of benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate?
The InChIKey is HHWOUCXFAKJZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-18(2,16(19)15-11-7-4-8-12-15)17(20)21-13-14-9-5-3-6-10-14/h3-12,16,19H,13H2,1-2H3.
What are the key properties of benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate?
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate has a molecular weight of 284.36 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate is sourced from PubChem (CID 101128345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).