hexyl 2-hydroxy-3,3-dimethylbutanoate

C12H24O3 — CID 174403415

IUPAChexyl 2-hydroxy-3,3-dimethylbutanoate
SMILESCCCCCCOC(=O)C(O)C(C)(C)C
InChIInChI=1S/C12H24O3/c1-5-6-7-8-9-15-11(14)10(13)12(2,3)4/h10,13H,5-9H2,1-4H3
InChIKeyFGBZKZSLKSCXKZ-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.52
Rot. Bonds6

About hexyl 2-hydroxy-3,3-dimethylbutanoate

hexyl 2-hydroxy-3,3-dimethylbutanoate (PubChem CID 174403415) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is hexyl 2-hydroxy-3,3-dimethylbutanoate.

Molecular Properties

Compound Namehexyl 2-hydroxy-3,3-dimethylbutanoate
PubChem CID174403415
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Namehexyl 2-hydroxy-3,3-dimethylbutanoate
SMILESCCCCCCOC(=O)C(O)C(C)(C)C
InChIInChI=1S/C12H24O3/c1-5-6-7-8-9-15-11(14)10(13)12(2,3)4/h10,13H,5-9H2,1-4H3
InChIKeyFGBZKZSLKSCXKZ-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
tetradecyl 2-tert-butylhexadecanoate
CID 174632732
octacosyl 2-hydroxyoctadecanoate
CID 152554946
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
tridecyl 2-hexadecylicosanoate
CID 159510432
octadecyl 2-hydroxydocosanoate
CID 22753830
octadecyl 2-chloro-2-hydroxyacetate
CID 174607709
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758

Frequently Asked Questions

What is the IUPAC name of hexyl 2-hydroxy-3,3-dimethylbutanoate?
The IUPAC name of hexyl 2-hydroxy-3,3-dimethylbutanoate (CID 174403415) is hexyl 2-hydroxy-3,3-dimethylbutanoate.
What is the SMILES notation for hexyl 2-hydroxy-3,3-dimethylbutanoate?
The canonical SMILES for hexyl 2-hydroxy-3,3-dimethylbutanoate is CCCCCCOC(=O)C(O)C(C)(C)C.
What is the InChIKey of hexyl 2-hydroxy-3,3-dimethylbutanoate?
The InChIKey is FGBZKZSLKSCXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-5-6-7-8-9-15-11(14)10(13)12(2,3)4/h10,13H,5-9H2,1-4H3.
What are the key properties of hexyl 2-hydroxy-3,3-dimethylbutanoate?
hexyl 2-hydroxy-3,3-dimethylbutanoate has a molecular weight of 216.32 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-hydroxy-3,3-dimethylbutanoate is sourced from PubChem (CID 174403415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).