tert-butyl 3-hydroxy-4-methyl-3-(2-phenylethyl)pentanoate

C18H28O3 — CID 54454265

IUPACtert-butyl 3-hydroxy-4-methyl-3-(2-phenylethyl)pentanoate
SMILESCC(C)C(O)(CCc1ccccc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H28O3/c1-14(2)18(20,13-16(19)21-17(3,4)5)12-11-15-9-7-6-8-10-15/h6-10,14,20H,11-13H2,1-5H3
InChIKeyWXBPSOGGQIXVPF-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.74
Rot. Bonds6

About tert-butyl 3-hydroxy-4-methyl-3-(2-phenylethyl)pentanoate

tert-butyl 3-hydroxy-4-methyl-3-(2-phenylethyl)pentanoate (PubChem CID 54454265) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-4-methyl-3-(2-phenylethyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-4-methyl-3-(2-phenylethyl)pentanoate
PubChem CID54454265
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Nametert-butyl 3-hydroxy-4-methyl-3-(2-phenylethyl)pentanoate
SMILESCC(C)C(O)(CCc1ccccc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H28O3/c1-14(2)18(20,13-16(19)21-17(3,4)5)12-11-15-9-7-6-8-10-15/h6-10,14,20H,11-13H2,1-5H3
InChIKeyWXBPSOGGQIXVPF-UHFFFAOYSA-N
XLogP3.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-hydroxy-4-methyl-3-(2-thiophen-3-ylethyl)pentanoate
CID 10891867
tert-butyl 3-hydroxy-3-(2-phenylethyl)hexanoate
CID 22173596
3-ethyl-2-methyl-6-phenylhexan-3-ol
CID 65146545
(2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid
CID 161095663
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
CID 22284629
bis(2-methyl-4-phenylbutan-2-yl) oxalate
CID 163946478
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
tert-butyl 3,3-diamino-3-phenylmethoxypropanoate
CID 174431834
4-hydroxy-4-methyl-6-phenylhexan-2-one
CID 101034765
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 155669884

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-4-methyl-3-(2-phenylethyl)pentanoate?
The IUPAC name of tert-butyl 3-hydroxy-4-methyl-3-(2-phenylethyl)pentanoate (CID 54454265) is tert-butyl 3-hydroxy-4-methyl-3-(2-phenylethyl)pentanoate.
What is the SMILES notation for tert-butyl 3-hydroxy-4-methyl-3-(2-phenylethyl)pentanoate?
The canonical SMILES for tert-butyl 3-hydroxy-4-methyl-3-(2-phenylethyl)pentanoate is CC(C)C(O)(CCc1ccccc1)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-4-methyl-3-(2-phenylethyl)pentanoate?
The InChIKey is WXBPSOGGQIXVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-14(2)18(20,13-16(19)21-17(3,4)5)12-11-15-9-7-6-8-10-15/h6-10,14,20H,11-13H2,1-5H3.
What are the key properties of tert-butyl 3-hydroxy-4-methyl-3-(2-phenylethyl)pentanoate?
tert-butyl 3-hydroxy-4-methyl-3-(2-phenylethyl)pentanoate has a molecular weight of 292.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-4-methyl-3-(2-phenylethyl)pentanoate is sourced from PubChem (CID 54454265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).