tert-butyl 6-hydroxy-2,2-dimethylhexanoate

C12H24O3 — CID 121332916

IUPACtert-butyl 6-hydroxy-2,2-dimethylhexanoate
SMILESCC(C)(C)OC(=O)C(C)(C)CCCCO
InChIInChI=1S/C12H24O3/c1-11(2,3)15-10(14)12(4,5)8-6-7-9-13/h13H,6-9H2,1-5H3
InChIKeyXSUBNFXRDKGGFG-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.52
Rot. Bonds5

About tert-butyl 6-hydroxy-2,2-dimethylhexanoate

tert-butyl 6-hydroxy-2,2-dimethylhexanoate (PubChem CID 121332916) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is tert-butyl 6-hydroxy-2,2-dimethylhexanoate.

Molecular Properties

Compound Nametert-butyl 6-hydroxy-2,2-dimethylhexanoate
PubChem CID121332916
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Nametert-butyl 6-hydroxy-2,2-dimethylhexanoate
SMILESCC(C)(C)OC(=O)C(C)(C)CCCCO
InChIInChI=1S/C12H24O3/c1-11(2,3)15-10(14)12(4,5)8-6-7-9-13/h13H,6-9H2,1-5H3
InChIKeyXSUBNFXRDKGGFG-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-hydroxy-2,2-dimethylbutanoate
CID 150945134
ethyl 6-hydroxy-2,2-dimethylhexanoate
CID 57424988
6-hydroxy-2,2-dimethylhexanamide
CID 21402976
18-hydroxy-2,2-dimethyloctadecanoic acid
CID 12988628
tert-butyl 2-(7-hydroxyheptoxy)-2-methylpropanoate
CID 154931240
7-hydroxy-2,2-dimethylheptanoyl chloride
CID 138737346
azane;5-hydroxy-2,2-dimethylpentanoic acid
CID 172678902
5-hydroxy-2,2-dimethylpentanethioic S-acid
CID 87178053
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
diethyl 2-(4-hydroxybutyl)-2-propan-2-ylpropanedioate
CID 103972941
methyl 2-amino-6-hydroxy-2-methylhexanoate
CID 88883524
ditert-butyl 2,2-di(tetradecyl)propanedioate
CID 164541291

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-hydroxy-2,2-dimethylhexanoate?
The IUPAC name of tert-butyl 6-hydroxy-2,2-dimethylhexanoate (CID 121332916) is tert-butyl 6-hydroxy-2,2-dimethylhexanoate.
What is the SMILES notation for tert-butyl 6-hydroxy-2,2-dimethylhexanoate?
The canonical SMILES for tert-butyl 6-hydroxy-2,2-dimethylhexanoate is CC(C)(C)OC(=O)C(C)(C)CCCCO.
What is the InChIKey of tert-butyl 6-hydroxy-2,2-dimethylhexanoate?
The InChIKey is XSUBNFXRDKGGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-11(2,3)15-10(14)12(4,5)8-6-7-9-13/h13H,6-9H2,1-5H3.
What are the key properties of tert-butyl 6-hydroxy-2,2-dimethylhexanoate?
tert-butyl 6-hydroxy-2,2-dimethylhexanoate has a molecular weight of 216.32 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-hydroxy-2,2-dimethylhexanoate is sourced from PubChem (CID 121332916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).