ethyl 6,6-dimethyl-2,5-dioxoheptanoate

C11H18O4 — CID 159710088

IUPACethyl 6,6-dimethyl-2,5-dioxoheptanoate
SMILESCCOC(=O)C(=O)CCC(=O)C(C)(C)C
InChIInChI=1S/C11H18O4/c1-5-15-10(14)8(12)6-7-9(13)11(2,3)4/h5-7H2,1-4H3
InChIKeyAOECRBWERHPWCL-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.51
Rot. Bonds5

About ethyl 6,6-dimethyl-2,5-dioxoheptanoate

ethyl 6,6-dimethyl-2,5-dioxoheptanoate (PubChem CID 159710088) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 6,6-dimethyl-2,5-dioxoheptanoate.

Molecular Properties

Compound Nameethyl 6,6-dimethyl-2,5-dioxoheptanoate
PubChem CID159710088
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl 6,6-dimethyl-2,5-dioxoheptanoate
SMILESCCOC(=O)C(=O)CCC(=O)C(C)(C)C
InChIInChI=1S/C11H18O4/c1-5-15-10(14)8(12)6-7-9(13)11(2,3)4/h5-7H2,1-4H3
InChIKeyAOECRBWERHPWCL-UHFFFAOYSA-N
XLogP1.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 6,6-dimethyl-5-oxoheptanoate
CID 22973198
ethyl 2-oxoheptanoate
CID 11745091
diethyl 2,4,7,9-tetraoxodecanedioate
CID 46708599
diethyl (2S)-2-hydroxy-2-methyl-4-oxopentanedioate
CID 11630017
ethyl 2-tert-butylpent-2-enoate
CID 174841205
CID 159370772
CID 159370772
ethyl 2,2,5,5-tetramethyl-4-oxohexanoate
CID 88882076
ethyl 2-methoxyimino-5,5-dimethyl-4-oxohexanoate
CID 76750210
potassium 2-ethoxy-2-oxoacetate
CID 23678856
2,2-dimethylpropyl 5,5-dimethyl-4-oxohexanoate
CID 90394220
ethyl 2-(1-ethoxyethylidene)-3-oxopentanoate
CID 175856587
azanium 2-ethoxy-2-oxoacetate
CID 141289359

Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dimethyl-2,5-dioxoheptanoate?
The IUPAC name of ethyl 6,6-dimethyl-2,5-dioxoheptanoate (CID 159710088) is ethyl 6,6-dimethyl-2,5-dioxoheptanoate.
What is the SMILES notation for ethyl 6,6-dimethyl-2,5-dioxoheptanoate?
The canonical SMILES for ethyl 6,6-dimethyl-2,5-dioxoheptanoate is CCOC(=O)C(=O)CCC(=O)C(C)(C)C.
What is the InChIKey of ethyl 6,6-dimethyl-2,5-dioxoheptanoate?
The InChIKey is AOECRBWERHPWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-15-10(14)8(12)6-7-9(13)11(2,3)4/h5-7H2,1-4H3.
What are the key properties of ethyl 6,6-dimethyl-2,5-dioxoheptanoate?
ethyl 6,6-dimethyl-2,5-dioxoheptanoate has a molecular weight of 214.26 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-dimethyl-2,5-dioxoheptanoate is sourced from PubChem (CID 159710088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).