tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate

C21H26O3 — CID 11624016

IUPACtert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate
SMILESCC(C)(C)OC(=O)CC(O)CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H26O3/c1-21(2,3)24-20(23)15-19(22)14-11-16-9-12-18(13-10-16)17-7-5-4-6-8-17/h4-10,12-13,19,22H,11,14-15H2,1-3H3
InChIKeyYPPNVJXWEXSSHZ-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.38
Rot. Bonds6

About tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate

tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate (PubChem CID 11624016) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate
PubChem CID11624016
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Nametert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate
SMILESCC(C)(C)OC(=O)CC(O)CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H26O3/c1-21(2,3)24-20(23)15-19(22)14-11-16-9-12-18(13-10-16)17-7-5-4-6-8-17/h4-10,12-13,19,22H,11,14-15H2,1-3H3
InChIKeyYPPNVJXWEXSSHZ-UHFFFAOYSA-N
XLogP4.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)-3-[2-(4-phenylphenyl)ethylcarbamoyl]pentanedioate
CID 69209468
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
ditert-butyl 2-(2-phenylethyl)butanedioate
CID 57202086
ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate
CID 148687228
tert-butyl (3R)-3-amino-3-(4-phenylphenyl)propanoate
CID 131888301
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
CID 59607550
tert-butyl 2-methyl-3-oxo-5-(4-phenylphenyl)pentanoate
CID 58675133
methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate
CID 57115964
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-4-oxobutanoic acid
CID 59607891
tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 14514034
S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate
CID 10956476

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate?
The IUPAC name of tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate (CID 11624016) is tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate is CC(C)(C)OC(=O)CC(O)CCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate?
The InChIKey is YPPNVJXWEXSSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-21(2,3)24-20(23)15-19(22)14-11-16-9-12-18(13-10-16)17-7-5-4-6-8-17/h4-10,12-13,19,22H,11,14-15H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate?
tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate has a molecular weight of 326.44 g/mol, XLogP of 4.38, 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-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 11624016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).