dimethyl 2,3-dihydroxy-2-(3-methylbutyl)butanedioate

C11H20O6 — CID 560779

IUPACdimethyl 2,3-dihydroxy-2-(3-methylbutyl)butanedioate
SMILESCOC(=O)C(O)C(O)(CCC(C)C)C(=O)OC
InChIInChI=1S/C11H20O6/c1-7(2)5-6-11(15,10(14)17-4)8(12)9(13)16-3/h7-8,12,15H,5-6H2,1-4H3
InChIKeyHAHVMCLDVDZSLV-UHFFFAOYSA-N
MW248.27 g/mol
LogP-0.14
Rot. Bonds6

About dimethyl 2,3-dihydroxy-2-(3-methylbutyl)butanedioate

dimethyl 2,3-dihydroxy-2-(3-methylbutyl)butanedioate (PubChem CID 560779) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is dimethyl 2,3-dihydroxy-2-(3-methylbutyl)butanedioate.

Molecular Properties

Compound Namedimethyl 2,3-dihydroxy-2-(3-methylbutyl)butanedioate
PubChem CID560779
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Namedimethyl 2,3-dihydroxy-2-(3-methylbutyl)butanedioate
SMILESCOC(=O)C(O)C(O)(CCC(C)C)C(=O)OC
InChIInChI=1S/C11H20O6/c1-7(2)5-6-11(15,10(14)17-4)8(12)9(13)16-3/h7-8,12,15H,5-6H2,1-4H3
InChIKeyHAHVMCLDVDZSLV-UHFFFAOYSA-N
XLogP-0.14
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,3-dihydroxy-2-(3-methylbutyl)butanedioate?
The IUPAC name of dimethyl 2,3-dihydroxy-2-(3-methylbutyl)butanedioate (CID 560779) is dimethyl 2,3-dihydroxy-2-(3-methylbutyl)butanedioate.
What is the SMILES notation for dimethyl 2,3-dihydroxy-2-(3-methylbutyl)butanedioate?
The canonical SMILES for dimethyl 2,3-dihydroxy-2-(3-methylbutyl)butanedioate is COC(=O)C(O)C(O)(CCC(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2,3-dihydroxy-2-(3-methylbutyl)butanedioate?
The InChIKey is HAHVMCLDVDZSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6/c1-7(2)5-6-11(15,10(14)17-4)8(12)9(13)16-3/h7-8,12,15H,5-6H2,1-4H3.
What are the key properties of dimethyl 2,3-dihydroxy-2-(3-methylbutyl)butanedioate?
dimethyl 2,3-dihydroxy-2-(3-methylbutyl)butanedioate has a molecular weight of 248.27 g/mol, XLogP of -0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,3-dihydroxy-2-(3-methylbutyl)butanedioate is sourced from PubChem (CID 560779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).