dimethyl 2,2-dipropylpropanedioate

C11H20O4 — CID 589321

IUPACdimethyl 2,2-dipropylpropanedioate
SMILESCCCC(CCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H20O4/c1-5-7-11(8-6-2,9(12)14-3)10(13)15-4/h5-8H2,1-4H3
InChIKeyZFMAHACGDXIMSE-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.92
Rot. Bonds6

About dimethyl 2,2-dipropylpropanedioate

dimethyl 2,2-dipropylpropanedioate (PubChem CID 589321) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is dimethyl 2,2-dipropylpropanedioate.

Molecular Properties

Compound Namedimethyl 2,2-dipropylpropanedioate
PubChem CID589321
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namedimethyl 2,2-dipropylpropanedioate
SMILESCCCC(CCC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H20O4/c1-5-7-11(8-6-2,9(12)14-3)10(13)15-4/h5-8H2,1-4H3
InChIKeyZFMAHACGDXIMSE-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-dipropylpropanedioate?
The IUPAC name of dimethyl 2,2-dipropylpropanedioate (CID 589321) is dimethyl 2,2-dipropylpropanedioate.
What is the SMILES notation for dimethyl 2,2-dipropylpropanedioate?
The canonical SMILES for dimethyl 2,2-dipropylpropanedioate is CCCC(CCC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2,2-dipropylpropanedioate?
The InChIKey is ZFMAHACGDXIMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-7-11(8-6-2,9(12)14-3)10(13)15-4/h5-8H2,1-4H3.
What are the key properties of dimethyl 2,2-dipropylpropanedioate?
dimethyl 2,2-dipropylpropanedioate has a molecular weight of 216.28 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-dipropylpropanedioate is sourced from PubChem (CID 589321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).