4-ethyl-4-methyloxepane-2,3-dione

C9H14O3 — CID 167434790

IUPAC4-ethyl-4-methyloxepane-2,3-dione
SMILESCCC1(C)CCCOC(=O)C1=O
InChIInChI=1S/C9H14O3/c1-3-9(2)5-4-6-12-8(11)7(9)10/h3-6H2,1-2H3
InChIKeyHNUKDRCYYGFZOD-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.31
Rot. Bonds1

About 4-ethyl-4-methyloxepane-2,3-dione

4-ethyl-4-methyloxepane-2,3-dione (PubChem CID 167434790) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-ethyl-4-methyloxepane-2,3-dione.

Molecular Properties

Compound Name4-ethyl-4-methyloxepane-2,3-dione
PubChem CID167434790
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4-ethyl-4-methyloxepane-2,3-dione
SMILESCCC1(C)CCCOC(=O)C1=O
InChIInChI=1S/C9H14O3/c1-3-9(2)5-4-6-12-8(11)7(9)10/h3-6H2,1-2H3
InChIKeyHNUKDRCYYGFZOD-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,5-Dimethyloxepan-2-one
CID 15742958
5,5-Diethyloxepan-2-one
CID 10678753
5-Ethyl-5-methyloxepan-2-one
CID 15500811
(5S)-5-ethyl-5-methyloxepan-2-one
CID 10797006
4,4-Dimethyloxepane-2,6-dione
CID 14385171
4-Ethyloxepan-3-one
CID 13541549
Ethyl 5,5-dimethyl-2-oxohexanoate
CID 18370227
Propan-2-yl 5,5-dimethyl-2-oxohexanoate
CID 18370754
Ethyl 4-methyl-2-oxohexanoate
CID 55269667
Ethyl 3-methyl-2-oxohexanoate
CID 55270002
(3,3-Dimethyl-2-oxobutyl) 5,5-dimethylhexanoate
CID 58371277
Methyl 4,4-diethyl-2-oxohexanoate
CID 58807541

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-methyloxepane-2,3-dione?
The IUPAC name of 4-ethyl-4-methyloxepane-2,3-dione (CID 167434790) is 4-ethyl-4-methyloxepane-2,3-dione.
What is the SMILES notation for 4-ethyl-4-methyloxepane-2,3-dione?
The canonical SMILES for 4-ethyl-4-methyloxepane-2,3-dione is CCC1(C)CCCOC(=O)C1=O.
What is the InChIKey of 4-ethyl-4-methyloxepane-2,3-dione?
The InChIKey is HNUKDRCYYGFZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-9(2)5-4-6-12-8(11)7(9)10/h3-6H2,1-2H3.
What are the key properties of 4-ethyl-4-methyloxepane-2,3-dione?
4-ethyl-4-methyloxepane-2,3-dione has a molecular weight of 170.21 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methyloxepane-2,3-dione is sourced from PubChem (CID 167434790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).