tert-butyl 3-hydroxy-3-(2-phenylethyl)hexanoate

C18H28O3 — CID 22173596

IUPACtert-butyl 3-hydroxy-3-(2-phenylethyl)hexanoate
SMILESCCCC(O)(CCc1ccccc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H28O3/c1-5-12-18(20,14-16(19)21-17(2,3)4)13-11-15-9-7-6-8-10-15/h6-10,20H,5,11-14H2,1-4H3
InChIKeyUGWNRLIGQZTPCG-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.88
Rot. Bonds7

About tert-butyl 3-hydroxy-3-(2-phenylethyl)hexanoate

tert-butyl 3-hydroxy-3-(2-phenylethyl)hexanoate (PubChem CID 22173596) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(2-phenylethyl)hexanoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(2-phenylethyl)hexanoate
PubChem CID22173596
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Nametert-butyl 3-hydroxy-3-(2-phenylethyl)hexanoate
SMILESCCCC(O)(CCc1ccccc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H28O3/c1-5-12-18(20,14-16(19)21-17(2,3)4)13-11-15-9-7-6-8-10-15/h6-10,20H,5,11-14H2,1-4H3
InChIKeyUGWNRLIGQZTPCG-UHFFFAOYSA-N
XLogP3.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-4-(2-phenylethyl)heptan-2-one
CID 59072553
tert-butyl 3-hydroxy-4-methyl-3-(2-phenylethyl)pentanoate
CID 54454265
tert-butyl carbamate;propylbenzene
CID 146635957
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
CID 22284629
bis(2-methyl-4-phenylbutan-2-yl) oxalate
CID 163946478
ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
CID 62398393
tert-butyl 3,3-diamino-3-phenylmethoxypropanoate
CID 174431834
4-hydroxy-4-methyl-6-phenylhexan-3-one
CID 145233910
4-hydroxy-4-methyl-6-phenylhexan-2-one
CID 101034765
methoxymethoxymethyl (3R)-3-(methoxymethoxymethoxy)-3-(2-phenylethyl)hexanoate
CID 10620039
(2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid
CID 161095663

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(2-phenylethyl)hexanoate?
The IUPAC name of tert-butyl 3-hydroxy-3-(2-phenylethyl)hexanoate (CID 22173596) is tert-butyl 3-hydroxy-3-(2-phenylethyl)hexanoate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(2-phenylethyl)hexanoate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(2-phenylethyl)hexanoate is CCCC(O)(CCc1ccccc1)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-3-(2-phenylethyl)hexanoate?
The InChIKey is UGWNRLIGQZTPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-5-12-18(20,14-16(19)21-17(2,3)4)13-11-15-9-7-6-8-10-15/h6-10,20H,5,11-14H2,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-3-(2-phenylethyl)hexanoate?
tert-butyl 3-hydroxy-3-(2-phenylethyl)hexanoate has a molecular weight of 292.42 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-(2-phenylethyl)hexanoate is sourced from PubChem (CID 22173596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).