2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid

C16H24O4 — CID 83139665

IUPAC2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid
SMILESCC(C)(C)C(CC(O)COCc1ccccc1)C(=O)O
InChIInChI=1S/C16H24O4/c1-16(2,3)14(15(18)19)9-13(17)11-20-10-12-7-5-4-6-8-12/h4-8,13-14,17H,9-11H2,1-3H3,(H,18,19)
InChIKeyCHZKMASKZAEPBI-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.70
Rot. Bonds7

About 2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid

2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid (PubChem CID 83139665) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid
PubChem CID83139665
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid
SMILESCC(C)(C)C(CC(O)COCc1ccccc1)C(=O)O
InChIInChI=1S/C16H24O4/c1-16(2,3)14(15(18)19)9-13(17)11-20-10-12-7-5-4-6-8-12/h4-8,13-14,17H,9-11H2,1-3H3,(H,18,19)
InChIKeyCHZKMASKZAEPBI-UHFFFAOYSA-N
XLogP2.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-hydroxy-4-methyl-7-phenylmethoxyheptan-3-one
CID 79417620
3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid
CID 23113141
ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 102254897
2-methylpropyl (3R,5S)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 142188998
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
6,6-dimethoxy-1-phenylmethoxyhexane-2,4-diol
CID 73319702
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
1-amino-3-phenylmethoxypropan-2-ol;oxalic acid
CID 46735900
1-[(2-methylpropan-2-yl)oxyamino]-3-phenylmethoxypropan-2-ol
CID 82723320
3-[(2-hydroxy-3-phenylmethoxypropyl)amino]-2,2-dimethylpropanamide
CID 106276229
2-[(2-hydroxy-3-phenylmethoxypropyl)amino]-2-methylbutanoic acid
CID 79788909
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 11459012

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid?
The IUPAC name of 2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid (CID 83139665) is 2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid.
What is the SMILES notation for 2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid?
The canonical SMILES for 2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid is CC(C)(C)C(CC(O)COCc1ccccc1)C(=O)O.
What is the InChIKey of 2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid?
The InChIKey is CHZKMASKZAEPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-16(2,3)14(15(18)19)9-13(17)11-20-10-12-7-5-4-6-8-12/h4-8,13-14,17H,9-11H2,1-3H3,(H,18,19).
What are the key properties of 2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid?
2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid has a molecular weight of 280.36 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 83139665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).