ethyl 3,3-dimethyl-2-oxohexanoate

C10H18O3 — CID 55269792

IUPACethyl 3,3-dimethyl-2-oxohexanoate
SMILESCCCC(C)(C)C(=O)C(=O)OCC
InChIInChI=1S/C10H18O3/c1-5-7-10(3,4)8(11)9(12)13-6-2/h5-7H2,1-4H3
InChIKeySYTQYMYCHCXKKI-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.94
Rot. Bonds5

About ethyl 3,3-dimethyl-2-oxohexanoate

ethyl 3,3-dimethyl-2-oxohexanoate (PubChem CID 55269792) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-oxohexanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-oxohexanoate
PubChem CID55269792
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl 3,3-dimethyl-2-oxohexanoate
SMILESCCCC(C)(C)C(=O)C(=O)OCC
InChIInChI=1S/C10H18O3/c1-5-7-10(3,4)8(11)9(12)13-6-2/h5-7H2,1-4H3
InChIKeySYTQYMYCHCXKKI-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-oxohexanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-oxohexanoate (CID 55269792) is ethyl 3,3-dimethyl-2-oxohexanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-oxohexanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-oxohexanoate is CCCC(C)(C)C(=O)C(=O)OCC.
What is the InChIKey of ethyl 3,3-dimethyl-2-oxohexanoate?
The InChIKey is SYTQYMYCHCXKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-7-10(3,4)8(11)9(12)13-6-2/h5-7H2,1-4H3.
What are the key properties of ethyl 3,3-dimethyl-2-oxohexanoate?
ethyl 3,3-dimethyl-2-oxohexanoate has a molecular weight of 186.25 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-oxohexanoate is sourced from PubChem (CID 55269792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).