2-methylpropyl 3-hydroxy-2,2,4-trimethylpentanoate

C12H24O3 — CID 536397

IUPAC2-methylpropyl 3-hydroxy-2,2,4-trimethylpentanoate
SMILESCC(C)COC(=O)C(C)(C)C(O)C(C)C
InChIInChI=1S/C12H24O3/c1-8(2)7-15-11(14)12(5,6)10(13)9(3)4/h8-10,13H,7H2,1-6H3
InChIKeyJKGWJYJTOABBAJ-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.23
Rot. Bonds5

About 2-methylpropyl 3-hydroxy-2,2,4-trimethylpentanoate

2-methylpropyl 3-hydroxy-2,2,4-trimethylpentanoate (PubChem CID 536397) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 2-methylpropyl 3-hydroxy-2,2,4-trimethylpentanoate.

Molecular Properties

Compound Name2-methylpropyl 3-hydroxy-2,2,4-trimethylpentanoate
PubChem CID536397
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name2-methylpropyl 3-hydroxy-2,2,4-trimethylpentanoate
SMILESCC(C)COC(=O)C(C)(C)C(O)C(C)C
InChIInChI=1S/C12H24O3/c1-8(2)7-15-11(14)12(5,6)10(13)9(3)4/h8-10,13H,7H2,1-6H3
InChIKeyJKGWJYJTOABBAJ-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Texanol
CID 6490
3-Hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate
CID 551387
Propanoic acid, 2-methyl-, 2,2-dimethyl-1-(2-hydroxy-1-methylethyl)propyl ester
CID 156477
3-Hydroxy-5,5-dimethylhexanoic acid
CID 192450
3-Hydroxy-2-methylvaleric acid
CID 152968
3-Hydroxyvalproic acid
CID 134459
Butanoic acid, 3-hydroxy-2-methyl-, butyl ester
CID 14360078
(3r)-3-Hydroxy-5,5-Dimethylhexanoic Acid
CID 14545622
Sitophilate
CID 3082696
(2R,3S)-3-hydroxy-2-methylpentanoic acid
CID 10419223
3-Hydroxy-2,4-dimethylpentanoic acid
CID 12561828
3-Hydroxy-4-methylpentanoic acid
CID 12643869

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-hydroxy-2,2,4-trimethylpentanoate?
The IUPAC name of 2-methylpropyl 3-hydroxy-2,2,4-trimethylpentanoate (CID 536397) is 2-methylpropyl 3-hydroxy-2,2,4-trimethylpentanoate.
What is the SMILES notation for 2-methylpropyl 3-hydroxy-2,2,4-trimethylpentanoate?
The canonical SMILES for 2-methylpropyl 3-hydroxy-2,2,4-trimethylpentanoate is CC(C)COC(=O)C(C)(C)C(O)C(C)C.
What is the InChIKey of 2-methylpropyl 3-hydroxy-2,2,4-trimethylpentanoate?
The InChIKey is JKGWJYJTOABBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-8(2)7-15-11(14)12(5,6)10(13)9(3)4/h8-10,13H,7H2,1-6H3.
What are the key properties of 2-methylpropyl 3-hydroxy-2,2,4-trimethylpentanoate?
2-methylpropyl 3-hydroxy-2,2,4-trimethylpentanoate has a molecular weight of 216.32 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-hydroxy-2,2,4-trimethylpentanoate is sourced from PubChem (CID 536397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).