methyl (2S,3R)-2-tert-butyl-3-hydroxyhexanoate

C11H22O3 — CID 131848515

IUPACmethyl (2S,3R)-2-tert-butyl-3-hydroxyhexanoate
SMILESCCC[C@@H](O)[C@@H](C(=O)OC)C(C)(C)C
InChIInChI=1S/C11H22O3/c1-6-7-8(12)9(10(13)14-5)11(2,3)4/h8-9,12H,6-7H2,1-5H3/t8-,9+/m1/s1
InChIKeyIONUGTOGTXWUAM-BDAKNGLRSA-N
MW202.29 g/mol
LogP1.98
Rot. Bonds4

About methyl (2S,3R)-2-tert-butyl-3-hydroxyhexanoate

methyl (2S,3R)-2-tert-butyl-3-hydroxyhexanoate (PubChem CID 131848515) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is methyl (2S,3R)-2-tert-butyl-3-hydroxyhexanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-tert-butyl-3-hydroxyhexanoate
PubChem CID131848515
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Namemethyl (2S,3R)-2-tert-butyl-3-hydroxyhexanoate
SMILESCCC[C@@H](O)[C@@H](C(=O)OC)C(C)(C)C
InChIInChI=1S/C11H22O3/c1-6-7-8(12)9(10(13)14-5)11(2,3)4/h8-9,12H,6-7H2,1-5H3/t8-,9+/m1/s1
InChIKeyIONUGTOGTXWUAM-BDAKNGLRSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S,3R)-2-tert-butyl-3-hydroxyhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R,3R)-3-hydroxy-2-methylhexanoate
CID 12755434
methyl 2-hydroxypentanoate
CID 543619
methyl 3-hydroxy-3-methyl-2-propan-2-ylpentanoate
CID 62395625
methyl (2R,3R)-3-hydroxy-2-(3-methylbutyl)hexanoate
CID 11138520
methyl (2S)-2-hydroxy-3,3-dimethylbutanoate
CID 10953657
methyl 2-aminopentanoate
CID 533890
(3S,4S)-4-hydroxy-3-methoxycarbonyl-2-methylideneheptanoic acid
CID 139248069
methyl (2S,3R)-3-amino-2-hydroxyhexanoate
CID 56605369
methyl 2-(2,2,2-trifluoroacetyl)pentanoate
CID 11042055
methyl (2R)-2-[(1R)-1-hydroxybutyl]-5-methylhex-4-enoate
CID 11745984
ethyl 3,3-dimethyl-2-propan-2-ylbutanoate
CID 523552
methyl (2R)-2-methoxypentanoate
CID 30403288

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-tert-butyl-3-hydroxyhexanoate?
The IUPAC name of methyl (2S,3R)-2-tert-butyl-3-hydroxyhexanoate (CID 131848515) is methyl (2S,3R)-2-tert-butyl-3-hydroxyhexanoate.
What is the SMILES notation for methyl (2S,3R)-2-tert-butyl-3-hydroxyhexanoate?
The canonical SMILES for methyl (2S,3R)-2-tert-butyl-3-hydroxyhexanoate is CCC[C@@H](O)[C@@H](C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl (2S,3R)-2-tert-butyl-3-hydroxyhexanoate?
The InChIKey is IONUGTOGTXWUAM-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H22O3/c1-6-7-8(12)9(10(13)14-5)11(2,3)4/h8-9,12H,6-7H2,1-5H3/t8-,9+/m1/s1.
What are the key properties of methyl (2S,3R)-2-tert-butyl-3-hydroxyhexanoate?
methyl (2S,3R)-2-tert-butyl-3-hydroxyhexanoate has a molecular weight of 202.29 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-tert-butyl-3-hydroxyhexanoate is sourced from PubChem (CID 131848515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).