ethyl 2,2-dimethyl-5-oxoheptanoate

C11H20O3 — CID 545903

IUPACethyl 2,2-dimethyl-5-oxoheptanoate
SMILESCCOC(=O)C(C)(C)CCC(=O)CC
InChIInChI=1S/C11H20O3/c1-5-9(12)7-8-11(3,4)10(13)14-6-2/h5-8H2,1-4H3
InChIKeyBCDQFWYBQYDFNP-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.34
Rot. Bonds6

About ethyl 2,2-dimethyl-5-oxoheptanoate

ethyl 2,2-dimethyl-5-oxoheptanoate (PubChem CID 545903) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-5-oxoheptanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-5-oxoheptanoate
PubChem CID545903
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameethyl 2,2-dimethyl-5-oxoheptanoate
SMILESCCOC(=O)C(C)(C)CCC(=O)CC
InChIInChI=1S/C11H20O3/c1-5-9(12)7-8-11(3,4)10(13)14-6-2/h5-8H2,1-4H3
InChIKeyBCDQFWYBQYDFNP-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-5-oxoheptanoate?
The IUPAC name of ethyl 2,2-dimethyl-5-oxoheptanoate (CID 545903) is ethyl 2,2-dimethyl-5-oxoheptanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-5-oxoheptanoate?
The canonical SMILES for ethyl 2,2-dimethyl-5-oxoheptanoate is CCOC(=O)C(C)(C)CCC(=O)CC.
What is the InChIKey of ethyl 2,2-dimethyl-5-oxoheptanoate?
The InChIKey is BCDQFWYBQYDFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-9(12)7-8-11(3,4)10(13)14-6-2/h5-8H2,1-4H3.
What are the key properties of ethyl 2,2-dimethyl-5-oxoheptanoate?
ethyl 2,2-dimethyl-5-oxoheptanoate has a molecular weight of 200.28 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-5-oxoheptanoate is sourced from PubChem (CID 545903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).