ethyl 4-hydroxy-4-phenylbutanoate

C12H16O3 — CID 10943693

IUPACethyl 4-hydroxy-4-phenylbutanoate
SMILESCCOC(=O)CCC(O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3
InChIKeyJUIBZVQXJULPCN-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.06
Rot. Bonds5

About ethyl 4-hydroxy-4-phenylbutanoate

ethyl 4-hydroxy-4-phenylbutanoate (PubChem CID 10943693) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-phenylbutanoate
PubChem CID10943693
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl 4-hydroxy-4-phenylbutanoate
SMILESCCOC(=O)CCC(O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3
InChIKeyJUIBZVQXJULPCN-UHFFFAOYSA-N
XLogP2.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Mandelic Acid
CID 1292
(S)-mandelic acid
CID 439616
Isopropyl Phenylacetate
CID 62553
(-)-Mandelic acid
CID 11914
Ethyl mandelate
CID 13050
alpha-Methylbenzyl butyrate
CID 570574
Benzyl laurate
CID 8791
Benzyl octanoate
CID 82511
1-Phenylpropyl butyrate
CID 61447
Benzyl caprate
CID 562246
2-(4'-(1-Hydroxy-2-methylpropyl)phenyl)propionic acid
CID 45117195
(+-)-Methyl mandelate
CID 78066

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-phenylbutanoate?
The IUPAC name of ethyl 4-hydroxy-4-phenylbutanoate (CID 10943693) is ethyl 4-hydroxy-4-phenylbutanoate.
What is the SMILES notation for ethyl 4-hydroxy-4-phenylbutanoate?
The canonical SMILES for ethyl 4-hydroxy-4-phenylbutanoate is CCOC(=O)CCC(O)c1ccccc1.
What is the InChIKey of ethyl 4-hydroxy-4-phenylbutanoate?
The InChIKey is JUIBZVQXJULPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3.
What are the key properties of ethyl 4-hydroxy-4-phenylbutanoate?
ethyl 4-hydroxy-4-phenylbutanoate has a molecular weight of 208.26 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 10943693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).