diethyl 2-(1-ethoxy-3-ethyl-2-oxoheptyl)propanedioate

C18H32O6 — CID 45382055

IUPACdiethyl 2-(1-ethoxy-3-ethyl-2-oxoheptyl)propanedioate
SMILESCCCCC(CC)C(=O)C(OCC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H32O6/c1-6-11-12-13(7-2)15(19)16(22-8-3)14(17(20)23-9-4)18(21)24-10-5/h13-14,16H,6-12H2,1-5H3
InChIKeyVWLJMBDTFFGPSV-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.92
Rot. Bonds13

About diethyl 2-(1-ethoxy-3-ethyl-2-oxoheptyl)propanedioate

diethyl 2-(1-ethoxy-3-ethyl-2-oxoheptyl)propanedioate (PubChem CID 45382055) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is diethyl 2-(1-ethoxy-3-ethyl-2-oxoheptyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-ethoxy-3-ethyl-2-oxoheptyl)propanedioate
PubChem CID45382055
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Namediethyl 2-(1-ethoxy-3-ethyl-2-oxoheptyl)propanedioate
SMILESCCCCC(CC)C(=O)C(OCC)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H32O6/c1-6-11-12-13(7-2)15(19)16(22-8-3)14(17(20)23-9-4)18(21)24-10-5/h13-14,16H,6-12H2,1-5H3
InChIKeyVWLJMBDTFFGPSV-UHFFFAOYSA-N
XLogP2.92
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1-ethoxy-3-ethyl-2-oxoheptyl)propanedioate?
The IUPAC name of diethyl 2-(1-ethoxy-3-ethyl-2-oxoheptyl)propanedioate (CID 45382055) is diethyl 2-(1-ethoxy-3-ethyl-2-oxoheptyl)propanedioate.
What is the SMILES notation for diethyl 2-(1-ethoxy-3-ethyl-2-oxoheptyl)propanedioate?
The canonical SMILES for diethyl 2-(1-ethoxy-3-ethyl-2-oxoheptyl)propanedioate is CCCCC(CC)C(=O)C(OCC)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(1-ethoxy-3-ethyl-2-oxoheptyl)propanedioate?
The InChIKey is VWLJMBDTFFGPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O6/c1-6-11-12-13(7-2)15(19)16(22-8-3)14(17(20)23-9-4)18(21)24-10-5/h13-14,16H,6-12H2,1-5H3.
What are the key properties of diethyl 2-(1-ethoxy-3-ethyl-2-oxoheptyl)propanedioate?
diethyl 2-(1-ethoxy-3-ethyl-2-oxoheptyl)propanedioate has a molecular weight of 344.45 g/mol, XLogP of 2.92, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-ethoxy-3-ethyl-2-oxoheptyl)propanedioate is sourced from PubChem (CID 45382055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).