ethyl 3-hydroxy-5-phenyl-2-propan-2-ylhexanoate

C17H26O3 — CID 62399205

IUPACethyl 3-hydroxy-5-phenyl-2-propan-2-ylhexanoate
SMILESCCOC(=O)C(C(C)C)C(O)CC(C)c1ccccc1
InChIInChI=1S/C17H26O3/c1-5-20-17(19)16(12(2)3)15(18)11-13(4)14-9-7-6-8-10-14/h6-10,12-13,15-16,18H,5,11H2,1-4H3
InChIKeyAZVNSURNOONQCZ-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.38
Rot. Bonds7

About ethyl 3-hydroxy-5-phenyl-2-propan-2-ylhexanoate

ethyl 3-hydroxy-5-phenyl-2-propan-2-ylhexanoate (PubChem CID 62399205) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl 3-hydroxy-5-phenyl-2-propan-2-ylhexanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-5-phenyl-2-propan-2-ylhexanoate
PubChem CID62399205
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl 3-hydroxy-5-phenyl-2-propan-2-ylhexanoate
SMILESCCOC(=O)C(C(C)C)C(O)CC(C)c1ccccc1
InChIInChI=1S/C17H26O3/c1-5-20-17(19)16(12(2)3)15(18)11-13(4)14-9-7-6-8-10-14/h6-10,12-13,15-16,18H,5,11H2,1-4H3
InChIKeyAZVNSURNOONQCZ-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-hydroxy-2-methyl-5-phenylhexanoate
CID 62394189
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl 4-methyl-6-phenylheptanoate
CID 158915322
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
ethyl 2-hydroxy-3-phenylpentanoate
CID 66289618
ethyl 2-(3-methylbutan-2-ylsulfanyl)-2-phenylacetate
CID 113244494
ethyl 2-[hydroxy(phenyl)methyl]sulfanyl-4-methylpentanoate
CID 139694287
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847
sodium;ethyl 2-hydroxy-2-phenylacetate;hydride
CID 175364908
ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate
CID 62398184

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-5-phenyl-2-propan-2-ylhexanoate?
The IUPAC name of ethyl 3-hydroxy-5-phenyl-2-propan-2-ylhexanoate (CID 62399205) is ethyl 3-hydroxy-5-phenyl-2-propan-2-ylhexanoate.
What is the SMILES notation for ethyl 3-hydroxy-5-phenyl-2-propan-2-ylhexanoate?
The canonical SMILES for ethyl 3-hydroxy-5-phenyl-2-propan-2-ylhexanoate is CCOC(=O)C(C(C)C)C(O)CC(C)c1ccccc1.
What is the InChIKey of ethyl 3-hydroxy-5-phenyl-2-propan-2-ylhexanoate?
The InChIKey is AZVNSURNOONQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-5-20-17(19)16(12(2)3)15(18)11-13(4)14-9-7-6-8-10-14/h6-10,12-13,15-16,18H,5,11H2,1-4H3.
What are the key properties of ethyl 3-hydroxy-5-phenyl-2-propan-2-ylhexanoate?
ethyl 3-hydroxy-5-phenyl-2-propan-2-ylhexanoate has a molecular weight of 278.39 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-5-phenyl-2-propan-2-ylhexanoate is sourced from PubChem (CID 62399205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).