ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate

C15H22O3 — CID 13010841

IUPACethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate
SMILESCCOC(=O)C(C)(C)[C@@](O)(CC)c1ccccc1
InChIInChI=1S/C15H22O3/c1-5-15(17,12-10-8-7-9-11-12)14(3,4)13(16)18-6-2/h7-11,17H,5-6H2,1-4H3/t15-/m1/s1
InChIKeyYQYUVKWBACBOLJ-OAHLLOKOSA-N
MW250.34 g/mol
LogP2.87
Rot. Bonds5

About ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate

ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate (PubChem CID 13010841) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate.

Molecular Properties

Compound Nameethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate
PubChem CID13010841
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate
SMILESCCOC(=O)C(C)(C)[C@@](O)(CC)c1ccccc1
InChIInChI=1S/C15H22O3/c1-5-15(17,12-10-8-7-9-11-12)14(3,4)13(16)18-6-2/h7-11,17H,5-6H2,1-4H3/t15-/m1/s1
InChIKeyYQYUVKWBACBOLJ-OAHLLOKOSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl (3R)-3-hydroxy-3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoate
CID 93483561
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
sodium 2-ethoxycarbonyl-2-phenylbutanoate
CID 19003499
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
ethyl 2-ethoxy-2-phenylbutanoate
CID 141059319
ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
CID 62398393
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
diethyl 2-methylsulfanyl-2-phenylpropanedioate
CID 10517021
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
ethyl 2,3-diamino-2-phenylpropanoate
CID 174452427

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate?
The IUPAC name of ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate (CID 13010841) is ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate.
What is the SMILES notation for ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate?
The canonical SMILES for ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate is CCOC(=O)C(C)(C)[C@@](O)(CC)c1ccccc1.
What is the InChIKey of ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate?
The InChIKey is YQYUVKWBACBOLJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H22O3/c1-5-15(17,12-10-8-7-9-11-12)14(3,4)13(16)18-6-2/h7-11,17H,5-6H2,1-4H3/t15-/m1/s1.
What are the key properties of ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate?
ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate has a molecular weight of 250.34 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate is sourced from PubChem (CID 13010841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).