dimethyl 2-(2-hydroxy-2,3-dimethylbutyl)propanedioate

C11H20O5 — CID 114497667

IUPACdimethyl 2-(2-hydroxy-2,3-dimethylbutyl)propanedioate
SMILESCOC(=O)C(CC(C)(O)C(C)C)C(=O)OC
InChIInChI=1S/C11H20O5/c1-7(2)11(3,14)6-8(9(12)15-4)10(13)16-5/h7-8,14H,6H2,1-5H3
InChIKeyMQZZLOAUEKHVCD-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.75
Rot. Bonds5

About dimethyl 2-(2-hydroxy-2,3-dimethylbutyl)propanedioate

dimethyl 2-(2-hydroxy-2,3-dimethylbutyl)propanedioate (PubChem CID 114497667) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is dimethyl 2-(2-hydroxy-2,3-dimethylbutyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-hydroxy-2,3-dimethylbutyl)propanedioate
PubChem CID114497667
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Namedimethyl 2-(2-hydroxy-2,3-dimethylbutyl)propanedioate
SMILESCOC(=O)C(CC(C)(O)C(C)C)C(=O)OC
InChIInChI=1S/C11H20O5/c1-7(2)11(3,14)6-8(9(12)15-4)10(13)16-5/h7-8,14H,6H2,1-5H3
InChIKeyMQZZLOAUEKHVCD-UHFFFAOYSA-N
XLogP0.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-hydroxy-2,3-dimethylbutyl)amino]-3-methylbutanoate
CID 114492798
methyl 3-hydroxy-2,3,5-trimethylhexanoate
CID 62393814
3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
CID 141234633
methyl 3-[(2-hydroxy-2,3-dimethylbutyl)-methylamino]-2-methylpropanoate
CID 114448878
methyl (2S)-2,4,4-trimethylpentanoate
CID 87851935
methyl 3-hydroxy-3-methyl-2-propan-2-ylpentanoate
CID 62395625
methyl 2-acetyl-5,5-dimethylhexanoate
CID 18370318
2-hydroxy-2-methylpropanoic acid;methyl 2-hydroxypropanoate
CID 159015634
methyl 4-methoxy-2,4-dimethylpentanoate
CID 22982800
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826
methyl 3-hydroxy-2,3-dimethylheptanoate
CID 6422821
methyl (3R,4S)-3-amino-6-hydroxy-4,6-dimethylheptanoate
CID 101480223

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-hydroxy-2,3-dimethylbutyl)propanedioate?
The IUPAC name of dimethyl 2-(2-hydroxy-2,3-dimethylbutyl)propanedioate (CID 114497667) is dimethyl 2-(2-hydroxy-2,3-dimethylbutyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-hydroxy-2,3-dimethylbutyl)propanedioate?
The canonical SMILES for dimethyl 2-(2-hydroxy-2,3-dimethylbutyl)propanedioate is COC(=O)C(CC(C)(O)C(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-hydroxy-2,3-dimethylbutyl)propanedioate?
The InChIKey is MQZZLOAUEKHVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-7(2)11(3,14)6-8(9(12)15-4)10(13)16-5/h7-8,14H,6H2,1-5H3.
What are the key properties of dimethyl 2-(2-hydroxy-2,3-dimethylbutyl)propanedioate?
dimethyl 2-(2-hydroxy-2,3-dimethylbutyl)propanedioate has a molecular weight of 232.28 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-hydroxy-2,3-dimethylbutyl)propanedioate is sourced from PubChem (CID 114497667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).