tert-butyl 3-hydroxy-6-methoxyhexanoate

C11H22O4 — CID 23355644

IUPACtert-butyl 3-hydroxy-6-methoxyhexanoate
SMILESCOCCCC(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H22O4/c1-11(2,3)15-10(13)8-9(12)6-5-7-14-4/h9,12H,5-8H2,1-4H3
InChIKeyXYUIUFPZRKSKMW-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.51
Rot. Bonds6

About tert-butyl 3-hydroxy-6-methoxyhexanoate

tert-butyl 3-hydroxy-6-methoxyhexanoate (PubChem CID 23355644) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-6-methoxyhexanoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-6-methoxyhexanoate
PubChem CID23355644
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Nametert-butyl 3-hydroxy-6-methoxyhexanoate
SMILESCOCCCC(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H22O4/c1-11(2,3)15-10(13)8-9(12)6-5-7-14-4/h9,12H,5-8H2,1-4H3
InChIKeyXYUIUFPZRKSKMW-UHFFFAOYSA-N
XLogP1.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 3-hydroxy-6-methoxyhexanoate 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

1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate
CID 10879405
tert-butyl (3S)-3-hydroxy-6-oxohexanoate
CID 166706842
tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate
CID 123336860
tert-butyl 3-(3-methoxypropoxy)propanoate
CID 116659194
tert-butyl 6-amino-3,5-dihydroxyhexanoate
CID 87112903
tert-butyl (3R)-3-(methoxymethyl)-4-oxopentanoate
CID 162016837
tert-butyl (3R)-17-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyheptadecanoate
CID 11365406
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
tert-butyl (5S)-5-hydroxyoctanoate
CID 102278484
tert-butyl (4S)-4-hydroxyoctanoate
CID 102278482
1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate
CID 129183738
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-6-methoxyhexanoate?
The IUPAC name of tert-butyl 3-hydroxy-6-methoxyhexanoate (CID 23355644) is tert-butyl 3-hydroxy-6-methoxyhexanoate.
What is the SMILES notation for tert-butyl 3-hydroxy-6-methoxyhexanoate?
The canonical SMILES for tert-butyl 3-hydroxy-6-methoxyhexanoate is COCCCC(O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-6-methoxyhexanoate?
The InChIKey is XYUIUFPZRKSKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-11(2,3)15-10(13)8-9(12)6-5-7-14-4/h9,12H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-6-methoxyhexanoate?
tert-butyl 3-hydroxy-6-methoxyhexanoate has a molecular weight of 218.29 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-6-methoxyhexanoate is sourced from PubChem (CID 23355644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).