tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate

C12H24O3 — CID 11127679

IUPACtert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate
SMILESCC(C)C[C@@H](CO)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H24O3/c1-9(2)6-10(8-13)7-11(14)15-12(3,4)5/h9-10,13H,6-8H2,1-5H3/t10-/m1/s1
InChIKeyPHBGVZFOAQLNJP-SNVBAGLBSA-N
MW216.32 g/mol
LogP2.37
Rot. Bonds5

About tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate

tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate (PubChem CID 11127679) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate
PubChem CID11127679
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Nametert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate
SMILESCC(C)C[C@@H](CO)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H24O3/c1-9(2)6-10(8-13)7-11(14)15-12(3,4)5/h9-10,13H,6-8H2,1-5H3/t10-/m1/s1
InChIKeyPHBGVZFOAQLNJP-SNVBAGLBSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate
CID 86625413
tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122164368
ditert-butyl 3-(2-hydroxyethyl)pentanedioate
CID 57305797
tert-butyl (3S)-3-(hydroxymethyl)-4-isocyanobutanoate
CID 159582225
tert-butyl 3-(1-hydroxypropan-2-ylamino)butanoate
CID 110012338
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
tert-butyl 2-(hydroxymethyl)-4-methylpentanoate
CID 86048935
tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-hydroxybutanoate
CID 157153088
tert-butyl (3R)-3-methylpentanoate
CID 158245009
tert-butyl 3,3-diaminopropanoate
CID 57031897
(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 139971647
tert-butyl carbamate;2,4-dimethylpentane
CID 177025582

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate?
The IUPAC name of tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate (CID 11127679) is tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate.
What is the SMILES notation for tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate?
The canonical SMILES for tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate is CC(C)C[C@@H](CO)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate?
The InChIKey is PHBGVZFOAQLNJP-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H24O3/c1-9(2)6-10(8-13)7-11(14)15-12(3,4)5/h9-10,13H,6-8H2,1-5H3/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate?
tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate has a molecular weight of 216.32 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate is sourced from PubChem (CID 11127679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).