ethyl 5,5-dimethyl-4-oxohexanoate

C10H18O3 — CID 14090320

IUPACethyl 5,5-dimethyl-4-oxohexanoate
SMILESCCOC(=O)CCC(=O)C(C)(C)C
InChIInChI=1S/C10H18O3/c1-5-13-9(12)7-6-8(11)10(2,3)4/h5-7H2,1-4H3
InChIKeyFUCPUODHDLBLAU-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.94
Rot. Bonds4

About ethyl 5,5-dimethyl-4-oxohexanoate

ethyl 5,5-dimethyl-4-oxohexanoate (PubChem CID 14090320) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-4-oxohexanoate
PubChem CID14090320
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl 5,5-dimethyl-4-oxohexanoate
SMILESCCOC(=O)CCC(=O)C(C)(C)C
InChIInChI=1S/C10H18O3/c1-5-13-9(12)7-6-8(11)10(2,3)4/h5-7H2,1-4H3
InChIKeyFUCPUODHDLBLAU-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-4-oxohexanoate?
The IUPAC name of ethyl 5,5-dimethyl-4-oxohexanoate (CID 14090320) is ethyl 5,5-dimethyl-4-oxohexanoate.
What is the SMILES notation for ethyl 5,5-dimethyl-4-oxohexanoate?
The canonical SMILES for ethyl 5,5-dimethyl-4-oxohexanoate is CCOC(=O)CCC(=O)C(C)(C)C.
What is the InChIKey of ethyl 5,5-dimethyl-4-oxohexanoate?
The InChIKey is FUCPUODHDLBLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-13-9(12)7-6-8(11)10(2,3)4/h5-7H2,1-4H3.
What are the key properties of ethyl 5,5-dimethyl-4-oxohexanoate?
ethyl 5,5-dimethyl-4-oxohexanoate has a molecular weight of 186.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-4-oxohexanoate is sourced from PubChem (CID 14090320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).