ethyl 3,3,6-trimethyl-4-oxoheptanoate

C12H22O3 — CID 58823823

IUPACethyl 3,3,6-trimethyl-4-oxoheptanoate
SMILESCCOC(=O)CC(C)(C)C(=O)CC(C)C
InChIInChI=1S/C12H22O3/c1-6-15-11(14)8-12(4,5)10(13)7-9(2)3/h9H,6-8H2,1-5H3
InChIKeyPJYYNIUSPCIARD-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.58
Rot. Bonds6

About ethyl 3,3,6-trimethyl-4-oxoheptanoate

ethyl 3,3,6-trimethyl-4-oxoheptanoate (PubChem CID 58823823) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl 3,3,6-trimethyl-4-oxoheptanoate.

Molecular Properties

Compound Nameethyl 3,3,6-trimethyl-4-oxoheptanoate
PubChem CID58823823
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl 3,3,6-trimethyl-4-oxoheptanoate
SMILESCCOC(=O)CC(C)(C)C(=O)CC(C)C
InChIInChI=1S/C12H22O3/c1-6-15-11(14)8-12(4,5)10(13)7-9(2)3/h9H,6-8H2,1-5H3
InChIKeyPJYYNIUSPCIARD-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 3,3-bis(2-methylpropyl)pentanedioate
CID 18618080
diethyl 2,2,3-trimethylpentanedioate
CID 13244610
ethyl 3,3-bis(2-methylpropylperoxy)butanoate
CID 87429052
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
ethyl 3-hydroxy-3,6-dimethylheptanoate
CID 62395041
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
ethyl 3-hydroxy-3,7-dimethyloctanoate
CID 3020061
ethyl 3-tert-butyl-4,4-dimethylpentanoate
CID 22372628
diethyl (2S)-2-(2-methylpropyl)butanedioate
CID 102063986
ethyl 3-[hydroxy(methyl)amino]butanoate
CID 131856293
2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
CID 174526712
ethyl (3S)-3,5-dimethylhexanoate
CID 12830074

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,6-trimethyl-4-oxoheptanoate?
The IUPAC name of ethyl 3,3,6-trimethyl-4-oxoheptanoate (CID 58823823) is ethyl 3,3,6-trimethyl-4-oxoheptanoate.
What is the SMILES notation for ethyl 3,3,6-trimethyl-4-oxoheptanoate?
The canonical SMILES for ethyl 3,3,6-trimethyl-4-oxoheptanoate is CCOC(=O)CC(C)(C)C(=O)CC(C)C.
What is the InChIKey of ethyl 3,3,6-trimethyl-4-oxoheptanoate?
The InChIKey is PJYYNIUSPCIARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-6-15-11(14)8-12(4,5)10(13)7-9(2)3/h9H,6-8H2,1-5H3.
What are the key properties of ethyl 3,3,6-trimethyl-4-oxoheptanoate?
ethyl 3,3,6-trimethyl-4-oxoheptanoate has a molecular weight of 214.30 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,6-trimethyl-4-oxoheptanoate is sourced from PubChem (CID 58823823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).