tert-butyl (3S)-4-hydroxy-3-methylhexanoate

C11H22O3 — CID 59153209

IUPACtert-butyl (3S)-4-hydroxy-3-methylhexanoate
SMILESCCC(O)[C@@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H22O3/c1-6-9(12)8(2)7-10(13)14-11(3,4)5/h8-9,12H,6-7H2,1-5H3/t8-,9?/m0/s1
InChIKeyWEXVMTZJTQJWPX-IENPIDJESA-N
MW202.29 g/mol
LogP2.13
Rot. Bonds4

About tert-butyl (3S)-4-hydroxy-3-methylhexanoate

tert-butyl (3S)-4-hydroxy-3-methylhexanoate (PubChem CID 59153209) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is tert-butyl (3S)-4-hydroxy-3-methylhexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-hydroxy-3-methylhexanoate
PubChem CID59153209
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Nametert-butyl (3S)-4-hydroxy-3-methylhexanoate
SMILESCCC(O)[C@@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H22O3/c1-6-9(12)8(2)7-10(13)14-11(3,4)5/h8-9,12H,6-7H2,1-5H3/t8-,9?/m0/s1
InChIKeyWEXVMTZJTQJWPX-IENPIDJESA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-methylpentanoate
CID 158245009
(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 122408523
tert-butyl 5-amino-3-ethyl-4-hydroxypentanoate
CID 59026228
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158254830
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
tert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate
CID 126961489
tert-butyl 3-hydroxy-4,4-dimethyl-5-oxoheptanoate
CID 10944663
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
CID 54311211
tert-butyl 3,3-diaminopropanoate
CID 57031897
tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
CID 139456392
(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 139971647

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-hydroxy-3-methylhexanoate?
The IUPAC name of tert-butyl (3S)-4-hydroxy-3-methylhexanoate (CID 59153209) is tert-butyl (3S)-4-hydroxy-3-methylhexanoate.
What is the SMILES notation for tert-butyl (3S)-4-hydroxy-3-methylhexanoate?
The canonical SMILES for tert-butyl (3S)-4-hydroxy-3-methylhexanoate is CCC(O)[C@@H](C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-4-hydroxy-3-methylhexanoate?
The InChIKey is WEXVMTZJTQJWPX-IENPIDJESA-N. The full InChI is InChI=1S/C11H22O3/c1-6-9(12)8(2)7-10(13)14-11(3,4)5/h8-9,12H,6-7H2,1-5H3/t8-,9?/m0/s1.
What are the key properties of tert-butyl (3S)-4-hydroxy-3-methylhexanoate?
tert-butyl (3S)-4-hydroxy-3-methylhexanoate has a molecular weight of 202.29 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-hydroxy-3-methylhexanoate is sourced from PubChem (CID 59153209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).