dimethyl butanedioate

C6H10O4 — CID 7820

IUPACdimethyl butanedioate
SMILESCOC(=O)CCC(=O)OC
InChIInChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3
InChIKeyMUXOBHXGJLMRAB-UHFFFAOYSA-N
MW146.14 g/mol
LogP0.11
Rot. Bonds3

About dimethyl butanedioate

dimethyl butanedioate (PubChem CID 7820) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is dimethyl butanedioate.

Molecular Properties

Compound Namedimethyl butanedioate
PubChem CID7820
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Namedimethyl butanedioate
SMILESCOC(=O)CCC(=O)OC
InChIInChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3
InChIKeyMUXOBHXGJLMRAB-UHFFFAOYSA-N
XLogP0.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl butanedioate?
The IUPAC name of dimethyl butanedioate (CID 7820) is dimethyl butanedioate.
What is the SMILES notation for dimethyl butanedioate?
The canonical SMILES for dimethyl butanedioate is COC(=O)CCC(=O)OC.
What is the InChIKey of dimethyl butanedioate?
The InChIKey is MUXOBHXGJLMRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3.
What are the key properties of dimethyl butanedioate?
dimethyl butanedioate has a molecular weight of 146.14 g/mol, XLogP of 0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl butanedioate is sourced from PubChem (CID 7820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).