ethyl 6,6-dimethyl-5-oxoheptanoate

C11H20O3 — CID 22973198

IUPACethyl 6,6-dimethyl-5-oxoheptanoate
SMILESCCOC(=O)CCCC(=O)C(C)(C)C
InChIInChI=1S/C11H20O3/c1-5-14-10(13)8-6-7-9(12)11(2,3)4/h5-8H2,1-4H3
InChIKeyRXCGRTUSZXCZBY-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.34
Rot. Bonds5

About ethyl 6,6-dimethyl-5-oxoheptanoate

ethyl 6,6-dimethyl-5-oxoheptanoate (PubChem CID 22973198) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl 6,6-dimethyl-5-oxoheptanoate.

Molecular Properties

Compound Nameethyl 6,6-dimethyl-5-oxoheptanoate
PubChem CID22973198
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameethyl 6,6-dimethyl-5-oxoheptanoate
SMILESCCOC(=O)CCCC(=O)C(C)(C)C
InChIInChI=1S/C11H20O3/c1-5-14-10(13)8-6-7-9(12)11(2,3)4/h5-8H2,1-4H3
InChIKeyRXCGRTUSZXCZBY-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

diethyl hexanedioate
CID 160747628
diethyl icosanedioate
CID 5058538
5-O-[2-[5-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropoxy]-5-oxopentanoyl]oxyethyl] 1-O-[3-(5,5-dimethyl-4-oxohexanoyl)oxypropyl] pentanedioate
CID 158739668
5-ethoxy-5-oxopentaneperoxoic acid
CID 15430781
6-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl hexanedioate
CID 155066194
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417
ethyl 5,5-dimethyl-6-oxooctanoate
CID 101191402
1-O-ethyl 5-O-(methoxymethyl) pentanedioate
CID 174421826
1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate
CID 91708058
5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate
CID 91718042
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 5-ethoxy-5-sulfanylidenepentanoate
CID 54196447

Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dimethyl-5-oxoheptanoate?
The IUPAC name of ethyl 6,6-dimethyl-5-oxoheptanoate (CID 22973198) is ethyl 6,6-dimethyl-5-oxoheptanoate.
What is the SMILES notation for ethyl 6,6-dimethyl-5-oxoheptanoate?
The canonical SMILES for ethyl 6,6-dimethyl-5-oxoheptanoate is CCOC(=O)CCCC(=O)C(C)(C)C.
What is the InChIKey of ethyl 6,6-dimethyl-5-oxoheptanoate?
The InChIKey is RXCGRTUSZXCZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-14-10(13)8-6-7-9(12)11(2,3)4/h5-8H2,1-4H3.
What are the key properties of ethyl 6,6-dimethyl-5-oxoheptanoate?
ethyl 6,6-dimethyl-5-oxoheptanoate has a molecular weight of 200.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-dimethyl-5-oxoheptanoate is sourced from PubChem (CID 22973198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).