tert-butyl 3-hydroxy-5-methoxy-2,3-dimethylpentanoate

C12H24O4 — CID 66337989

IUPACtert-butyl 3-hydroxy-5-methoxy-2,3-dimethylpentanoate
SMILESCOCCC(C)(O)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24O4/c1-9(10(13)16-11(2,3)4)12(5,14)7-8-15-6/h9,14H,7-8H2,1-6H3
InChIKeyWKRIMFGJQXYAAH-UHFFFAOYSA-N
MW232.32 g/mol
LogP1.75
Rot. Bonds5

About tert-butyl 3-hydroxy-5-methoxy-2,3-dimethylpentanoate

tert-butyl 3-hydroxy-5-methoxy-2,3-dimethylpentanoate (PubChem CID 66337989) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-5-methoxy-2,3-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-5-methoxy-2,3-dimethylpentanoate
PubChem CID66337989
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Nametert-butyl 3-hydroxy-5-methoxy-2,3-dimethylpentanoate
SMILESCOCCC(C)(O)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24O4/c1-9(10(13)16-11(2,3)4)12(5,14)7-8-15-6/h9,14H,7-8H2,1-6H3
InChIKeyWKRIMFGJQXYAAH-UHFFFAOYSA-N
XLogP1.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-hydroxy-2,3,6-trimethylheptanoate
CID 66338731
tert-butyl 3-hydroxy-2,3,4-trimethylpentanoate
CID 66337083
tert-butyl (2R)-2-amino-4-methoxybutanoate
CID 170904338
tert-butyl 2-(3-methoxypropylsulfinyl)propanoate
CID 66337243
methyl 3-hydroxy-2,3-dimethylheptanoate
CID 6422821
tert-butyl 2-(1-methoxypropan-2-yloxy)propanoate
CID 66338285
tert-butyl 3-(difluoromethyl)-3-hydroxy-5-methoxypentanoate
CID 118421937
tert-butyl 2-[butan-2-yl(2-methoxyethyl)amino]propanoate
CID 64688775
ethyl 2-ethenyl-3-hydroxy-5-methoxy-3-methylpentanoate
CID 13247332
tert-butyl (2R)-2-(4-methoxybutanoylamino)propanoate
CID 81003909
tert-butyl 2-[(1-methoxy-3-methylbutan-2-yl)amino]propanoate
CID 66337596
3-O-tert-butyl 1-O-methyl (2S)-2-methylpropanedioate
CID 91757639

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-5-methoxy-2,3-dimethylpentanoate?
The IUPAC name of tert-butyl 3-hydroxy-5-methoxy-2,3-dimethylpentanoate (CID 66337989) is tert-butyl 3-hydroxy-5-methoxy-2,3-dimethylpentanoate.
What is the SMILES notation for tert-butyl 3-hydroxy-5-methoxy-2,3-dimethylpentanoate?
The canonical SMILES for tert-butyl 3-hydroxy-5-methoxy-2,3-dimethylpentanoate is COCCC(C)(O)C(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-5-methoxy-2,3-dimethylpentanoate?
The InChIKey is WKRIMFGJQXYAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-9(10(13)16-11(2,3)4)12(5,14)7-8-15-6/h9,14H,7-8H2,1-6H3.
What are the key properties of tert-butyl 3-hydroxy-5-methoxy-2,3-dimethylpentanoate?
tert-butyl 3-hydroxy-5-methoxy-2,3-dimethylpentanoate has a molecular weight of 232.32 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-5-methoxy-2,3-dimethylpentanoate is sourced from PubChem (CID 66337989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).