tert-butyl (2R)-2-hydroxy-4-oxopentanoate

C9H16O4 — CID 122681724

IUPACtert-butyl (2R)-2-hydroxy-4-oxopentanoate
SMILESCC(=O)C[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H16O4/c1-6(10)5-7(11)8(12)13-9(2,3)4/h7,11H,5H2,1-4H3/t7-/m1/s1
InChIKeyBLOKMSAVPLJCDV-SSDOTTSWSA-N
MW188.22 g/mol
LogP0.67
Rot. Bonds3

About tert-butyl (2R)-2-hydroxy-4-oxopentanoate

tert-butyl (2R)-2-hydroxy-4-oxopentanoate (PubChem CID 122681724) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is tert-butyl (2R)-2-hydroxy-4-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-hydroxy-4-oxopentanoate
PubChem CID122681724
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nametert-butyl (2R)-2-hydroxy-4-oxopentanoate
SMILESCC(=O)C[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C9H16O4/c1-6(10)5-7(11)8(12)13-9(2,3)4/h7,11H,5H2,1-4H3/t7-/m1/s1
InChIKeyBLOKMSAVPLJCDV-SSDOTTSWSA-N
XLogP0.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-hydroxy-5-methyl-4-methylidenehex-5-enoate
CID 101239216
tert-butyl 2,3-dihydroxypropanoate
CID 22035660
tert-butyl 2,3-dihydroxypropanoate;hydrate
CID 141006669
tert-butyl 2-hydroxy-4,4-dimethylpentanoate
CID 139995556
tert-butyl (2R)-2-hydroxypentanoate
CID 90988150
acetylene;tert-butyl 2-(methylamino)-4-oxopentanoate;ethane
CID 142026196
tert-butyl 2-methoxy-4-oxopentanoate;2-methoxy-4-oxopentanoic acid
CID 157094558
2-hydroxy-4-oxopentanamide
CID 54002232
tert-butyl (2S)-2-[3-[2-[2-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxoheptoxy]ethoxy]ethoxy]propyl]-4-oxopentanoate
CID 158917526
tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate
CID 87468995
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
tert-butyl 2-(hydroxyamino)-3-oxobutanoate
CID 141069698

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-hydroxy-4-oxopentanoate?
The IUPAC name of tert-butyl (2R)-2-hydroxy-4-oxopentanoate (CID 122681724) is tert-butyl (2R)-2-hydroxy-4-oxopentanoate.
What is the SMILES notation for tert-butyl (2R)-2-hydroxy-4-oxopentanoate?
The canonical SMILES for tert-butyl (2R)-2-hydroxy-4-oxopentanoate is CC(=O)C[C@@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-hydroxy-4-oxopentanoate?
The InChIKey is BLOKMSAVPLJCDV-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(10)5-7(11)8(12)13-9(2,3)4/h7,11H,5H2,1-4H3/t7-/m1/s1.
What are the key properties of tert-butyl (2R)-2-hydroxy-4-oxopentanoate?
tert-butyl (2R)-2-hydroxy-4-oxopentanoate has a molecular weight of 188.22 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-hydroxy-4-oxopentanoate is sourced from PubChem (CID 122681724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).