ethyl 5,5-dimethyl-6-oxooctanoate

C12H22O3 — CID 101191402

IUPACethyl 5,5-dimethyl-6-oxooctanoate
SMILESCCOC(=O)CCCC(C)(C)C(=O)CC
InChIInChI=1S/C12H22O3/c1-5-10(13)12(3,4)9-7-8-11(14)15-6-2/h5-9H2,1-4H3
InChIKeyKEHROMSAMDVTTR-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.73
Rot. Bonds7

About ethyl 5,5-dimethyl-6-oxooctanoate

ethyl 5,5-dimethyl-6-oxooctanoate (PubChem CID 101191402) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-6-oxooctanoate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-6-oxooctanoate
PubChem CID101191402
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl 5,5-dimethyl-6-oxooctanoate
SMILESCCOC(=O)CCCC(C)(C)C(=O)CC
InChIInChI=1S/C12H22O3/c1-5-10(13)12(3,4)9-7-8-11(14)15-6-2/h5-9H2,1-4H3
InChIKeyKEHROMSAMDVTTR-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl hexanedioate
CID 160747628
diethyl icosanedioate
CID 5058538
diethyl 4,4-dimethylnonanedioate
CID 71397840
ethyl 5-methyl-5-propyloctanoate
CID 134441351
ethyl 6,6-dimethyl-5-oxoheptanoate
CID 22973198
ethyl 5-methyl-5-nitrosohexanoate
CID 155052190
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 5,5,5-triethoxypentanoate
CID 14860744
(2R)-2-chloro-6-ethoxy-2-methyl-6-oxohexanoic acid
CID 58434631
ethyl 8,8,8-trichlorooctanoate
CID 141267999
1-O-ethyl 6-O-(3-methoxy-3-methylbutyl) hexanedioate
CID 71397391
ethyl hexanoate;zirconium(2+)
CID 161370000

Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-6-oxooctanoate?
The IUPAC name of ethyl 5,5-dimethyl-6-oxooctanoate (CID 101191402) is ethyl 5,5-dimethyl-6-oxooctanoate.
What is the SMILES notation for ethyl 5,5-dimethyl-6-oxooctanoate?
The canonical SMILES for ethyl 5,5-dimethyl-6-oxooctanoate is CCOC(=O)CCCC(C)(C)C(=O)CC.
What is the InChIKey of ethyl 5,5-dimethyl-6-oxooctanoate?
The InChIKey is KEHROMSAMDVTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-10(13)12(3,4)9-7-8-11(14)15-6-2/h5-9H2,1-4H3.
What are the key properties of ethyl 5,5-dimethyl-6-oxooctanoate?
ethyl 5,5-dimethyl-6-oxooctanoate has a molecular weight of 214.30 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-6-oxooctanoate is sourced from PubChem (CID 101191402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).