dimethyl 3-methylpentanedioate

C8H14O4 — CID 519624

IUPACdimethyl 3-methylpentanedioate
SMILESCOC(=O)CC(C)CC(=O)OC
InChIInChI=1S/C8H14O4/c1-6(4-7(9)11-2)5-8(10)12-3/h6H,4-5H2,1-3H3
InChIKeyYIJLMTNDXYVGPQ-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.75
Rot. Bonds4

About dimethyl 3-methylpentanedioate

dimethyl 3-methylpentanedioate (PubChem CID 519624) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is dimethyl 3-methylpentanedioate.

Molecular Properties

Compound Namedimethyl 3-methylpentanedioate
PubChem CID519624
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Namedimethyl 3-methylpentanedioate
SMILESCOC(=O)CC(C)CC(=O)OC
InChIInChI=1S/C8H14O4/c1-6(4-7(9)11-2)5-8(10)12-3/h6H,4-5H2,1-3H3
InChIKeyYIJLMTNDXYVGPQ-UHFFFAOYSA-N
XLogP0.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methylpentanedioate?
The IUPAC name of dimethyl 3-methylpentanedioate (CID 519624) is dimethyl 3-methylpentanedioate.
What is the SMILES notation for dimethyl 3-methylpentanedioate?
The canonical SMILES for dimethyl 3-methylpentanedioate is COC(=O)CC(C)CC(=O)OC.
What is the InChIKey of dimethyl 3-methylpentanedioate?
The InChIKey is YIJLMTNDXYVGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-6(4-7(9)11-2)5-8(10)12-3/h6H,4-5H2,1-3H3.
What are the key properties of dimethyl 3-methylpentanedioate?
dimethyl 3-methylpentanedioate has a molecular weight of 174.20 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methylpentanedioate is sourced from PubChem (CID 519624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).