diethyl 3-oxoheptanedioate

C11H18O5 — CID 575510

IUPACdiethyl 3-oxoheptanedioate
SMILESCCOC(=O)CCCC(=O)CC(=O)OCC
InChIInChI=1S/C11H18O5/c1-3-15-10(13)7-5-6-9(12)8-11(14)16-4-2/h3-8H2,1-2H3
InChIKeyRTMQRCLOAACETL-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.24
Rot. Bonds8

About diethyl 3-oxoheptanedioate

diethyl 3-oxoheptanedioate (PubChem CID 575510) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is diethyl 3-oxoheptanedioate.

Molecular Properties

Compound Namediethyl 3-oxoheptanedioate
PubChem CID575510
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namediethyl 3-oxoheptanedioate
SMILESCCOC(=O)CCCC(=O)CC(=O)OCC
InChIInChI=1S/C11H18O5/c1-3-15-10(13)7-5-6-9(12)8-11(14)16-4-2/h3-8H2,1-2H3
InChIKeyRTMQRCLOAACETL-UHFFFAOYSA-N
XLogP1.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-oxodecanoate
CID 3022909
Nonanoic acid, 3-oxo-, ethyl ester
CID 245601
Ethyl 3-oxooctanoate
CID 4593087
Decanoic acid, 3-oxo-, ethyl ester
CID 83224
3-Nonanone, 1-hydroxy-, acetate
CID 12678469
Ethyl 3-oxoheptanoate
CID 559036
Ethyl stearoylacetate
CID 81566
Octadecanoic acid, 3-oxo-, ethyl ester
CID 112885
Octanoic acid, 8-fluoro-3-oxo-, ethyl ester
CID 9530
Hexanoic acid, 2-acetyl-5-oxo-, ethyl ester
CID 142014
Ethyl 2-fluoro-3-oxoheptanoate
CID 13053889
Ethyl 3,6-dioxoheptanoate
CID 458122

Frequently Asked Questions

What is the IUPAC name of diethyl 3-oxoheptanedioate?
The IUPAC name of diethyl 3-oxoheptanedioate (CID 575510) is diethyl 3-oxoheptanedioate.
What is the SMILES notation for diethyl 3-oxoheptanedioate?
The canonical SMILES for diethyl 3-oxoheptanedioate is CCOC(=O)CCCC(=O)CC(=O)OCC.
What is the InChIKey of diethyl 3-oxoheptanedioate?
The InChIKey is RTMQRCLOAACETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-3-15-10(13)7-5-6-9(12)8-11(14)16-4-2/h3-8H2,1-2H3.
What are the key properties of diethyl 3-oxoheptanedioate?
diethyl 3-oxoheptanedioate has a molecular weight of 230.26 g/mol, XLogP of 1.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-oxoheptanedioate is sourced from PubChem (CID 575510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).