diethyl 2-pentan-3-ylpropanedioate

C12H22O4 — CID 522426

IUPACdiethyl 2-pentan-3-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CC)CC
InChIInChI=1S/C12H22O4/c1-5-9(6-2)10(11(13)15-7-3)12(14)16-8-4/h9-10H,5-8H2,1-4H3
InChIKeyYXTZLGAIZUVGGM-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.16
Rot. Bonds7

About diethyl 2-pentan-3-ylpropanedioate

diethyl 2-pentan-3-ylpropanedioate (PubChem CID 522426) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is diethyl 2-pentan-3-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-pentan-3-ylpropanedioate
PubChem CID522426
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namediethyl 2-pentan-3-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CC)CC
InChIInChI=1S/C12H22O4/c1-5-9(6-2)10(11(13)15-7-3)12(14)16-8-4/h9-10H,5-8H2,1-4H3
InChIKeyYXTZLGAIZUVGGM-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.16
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 diethyl 2-pentan-3-ylpropanedioate?
The IUPAC name of diethyl 2-pentan-3-ylpropanedioate (CID 522426) is diethyl 2-pentan-3-ylpropanedioate.
What is the SMILES notation for diethyl 2-pentan-3-ylpropanedioate?
The canonical SMILES for diethyl 2-pentan-3-ylpropanedioate is CCOC(=O)C(C(=O)OCC)C(CC)CC.
What is the InChIKey of diethyl 2-pentan-3-ylpropanedioate?
The InChIKey is YXTZLGAIZUVGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-9(6-2)10(11(13)15-7-3)12(14)16-8-4/h9-10H,5-8H2,1-4H3.
What are the key properties of diethyl 2-pentan-3-ylpropanedioate?
diethyl 2-pentan-3-ylpropanedioate has a molecular weight of 230.30 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-pentan-3-ylpropanedioate is sourced from PubChem (CID 522426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).