dimethyl 2-(2-hydroxypropyl)-3-methylbutanedioate

C10H18O5 — CID 23560397

IUPACdimethyl 2-(2-hydroxypropyl)-3-methylbutanedioate
SMILESCOC(=O)C(C)C(CC(C)O)C(=O)OC
InChIInChI=1S/C10H18O5/c1-6(11)5-8(10(13)15-4)7(2)9(12)14-3/h6-8,11H,5H2,1-4H3
InChIKeyPPEMGTWSLQSJMZ-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.36
Rot. Bonds5

About dimethyl 2-(2-hydroxypropyl)-3-methylbutanedioate

dimethyl 2-(2-hydroxypropyl)-3-methylbutanedioate (PubChem CID 23560397) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is dimethyl 2-(2-hydroxypropyl)-3-methylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-hydroxypropyl)-3-methylbutanedioate
PubChem CID23560397
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Namedimethyl 2-(2-hydroxypropyl)-3-methylbutanedioate
SMILESCOC(=O)C(C)C(CC(C)O)C(=O)OC
InChIInChI=1S/C10H18O5/c1-6(11)5-8(10(13)15-4)7(2)9(12)14-3/h6-8,11H,5H2,1-4H3
InChIKeyPPEMGTWSLQSJMZ-UHFFFAOYSA-N
XLogP0.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-hydroxypropyl)-3-methylbutanedioate?
The IUPAC name of dimethyl 2-(2-hydroxypropyl)-3-methylbutanedioate (CID 23560397) is dimethyl 2-(2-hydroxypropyl)-3-methylbutanedioate.
What is the SMILES notation for dimethyl 2-(2-hydroxypropyl)-3-methylbutanedioate?
The canonical SMILES for dimethyl 2-(2-hydroxypropyl)-3-methylbutanedioate is COC(=O)C(C)C(CC(C)O)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-hydroxypropyl)-3-methylbutanedioate?
The InChIKey is PPEMGTWSLQSJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-6(11)5-8(10(13)15-4)7(2)9(12)14-3/h6-8,11H,5H2,1-4H3.
What are the key properties of dimethyl 2-(2-hydroxypropyl)-3-methylbutanedioate?
dimethyl 2-(2-hydroxypropyl)-3-methylbutanedioate has a molecular weight of 218.25 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-hydroxypropyl)-3-methylbutanedioate is sourced from PubChem (CID 23560397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).