dimethyl 2-ethylpentanedioate

C9H16O4 — CID 581802

IUPACdimethyl 2-ethylpentanedioate
SMILESCCC(CCC(=O)OC)C(=O)OC
InChIInChI=1S/C9H16O4/c1-4-7(9(11)13-3)5-6-8(10)12-2/h7H,4-6H2,1-3H3
InChIKeyUTUQNPLMHJIJDM-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.14
Rot. Bonds5

About dimethyl 2-ethylpentanedioate

dimethyl 2-ethylpentanedioate (PubChem CID 581802) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is dimethyl 2-ethylpentanedioate.

Molecular Properties

Compound Namedimethyl 2-ethylpentanedioate
PubChem CID581802
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namedimethyl 2-ethylpentanedioate
SMILESCCC(CCC(=O)OC)C(=O)OC
InChIInChI=1S/C9H16O4/c1-4-7(9(11)13-3)5-6-8(10)12-2/h7H,4-6H2,1-3H3
InChIKeyUTUQNPLMHJIJDM-UHFFFAOYSA-N
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-ethylpentanedioate?
The IUPAC name of dimethyl 2-ethylpentanedioate (CID 581802) is dimethyl 2-ethylpentanedioate.
What is the SMILES notation for dimethyl 2-ethylpentanedioate?
The canonical SMILES for dimethyl 2-ethylpentanedioate is CCC(CCC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-ethylpentanedioate?
The InChIKey is UTUQNPLMHJIJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-7(9(11)13-3)5-6-8(10)12-2/h7H,4-6H2,1-3H3.
What are the key properties of dimethyl 2-ethylpentanedioate?
dimethyl 2-ethylpentanedioate has a molecular weight of 188.22 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-ethylpentanedioate is sourced from PubChem (CID 581802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).