9-ethyl-4-propan-2-yl-1,3-oxazonane-5,7-dione

C12H21NO3 — CID 20759816

IUPAC9-ethyl-4-propan-2-yl-1,3-oxazonane-5,7-dione
SMILESCCC1CC(=O)CC(=O)C(C(C)C)NCO1
InChIInChI=1S/C12H21NO3/c1-4-10-5-9(14)6-11(15)12(8(2)3)13-7-16-10/h8,10,12-13H,4-7H2,1-3H3
InChIKeyVBCREGJYFXBZLI-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.29
Rot. Bonds2

About 9-ethyl-4-propan-2-yl-1,3-oxazonane-5,7-dione

9-ethyl-4-propan-2-yl-1,3-oxazonane-5,7-dione (PubChem CID 20759816) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 9-ethyl-4-propan-2-yl-1,3-oxazonane-5,7-dione.

Molecular Properties

Compound Name9-ethyl-4-propan-2-yl-1,3-oxazonane-5,7-dione
PubChem CID20759816
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name9-ethyl-4-propan-2-yl-1,3-oxazonane-5,7-dione
SMILESCCC1CC(=O)CC(=O)C(C(C)C)NCO1
InChIInChI=1S/C12H21NO3/c1-4-10-5-9(14)6-11(15)12(8(2)3)13-7-16-10/h8,10,12-13H,4-7H2,1-3H3
InChIKeyVBCREGJYFXBZLI-UHFFFAOYSA-N
XLogP1.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-methoxypentanoate;(4S)-9-ethyl-4-propan-2-yl-1,5-oxazonane-3,7-dione
CID 162157365
(4R)-4-ethyloxetan-2-one
CID 14325240
4,8-diethyl-1,5-dioxocane-2,6-dione
CID 171057524
4-propan-2-yl-1,3-diazepan-5-one
CID 91522647
3-(1,4-dioxan-2-ylmethyl)-2-ethyl-5-propan-2-ylimidazolidin-4-one
CID 83255818
2-ethyl-3-methyl-4-propan-2-ylcyclopentan-1-one
CID 67944984
2-ethyl-2,3-dihydropyran-4-one;2-ethyloxan-4-one
CID 162055645
3-(1,4-dioxan-2-ylmethyl)-5-propan-2-ylimidazolidin-4-one
CID 83256131
2-ethyl-4-propan-2-ylcyclopentan-1-one
CID 154713281
(4S,6R)-6-ethyl-4-methyloxan-2-one
CID 90453462
6-ethylmorpholin-3-one
CID 77393291
5-trimethylsilylcyclohexane-1,3-dione
CID 71393140

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-4-propan-2-yl-1,3-oxazonane-5,7-dione?
The IUPAC name of 9-ethyl-4-propan-2-yl-1,3-oxazonane-5,7-dione (CID 20759816) is 9-ethyl-4-propan-2-yl-1,3-oxazonane-5,7-dione.
What is the SMILES notation for 9-ethyl-4-propan-2-yl-1,3-oxazonane-5,7-dione?
The canonical SMILES for 9-ethyl-4-propan-2-yl-1,3-oxazonane-5,7-dione is CCC1CC(=O)CC(=O)C(C(C)C)NCO1.
What is the InChIKey of 9-ethyl-4-propan-2-yl-1,3-oxazonane-5,7-dione?
The InChIKey is VBCREGJYFXBZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-10-5-9(14)6-11(15)12(8(2)3)13-7-16-10/h8,10,12-13H,4-7H2,1-3H3.
What are the key properties of 9-ethyl-4-propan-2-yl-1,3-oxazonane-5,7-dione?
9-ethyl-4-propan-2-yl-1,3-oxazonane-5,7-dione has a molecular weight of 227.30 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-4-propan-2-yl-1,3-oxazonane-5,7-dione is sourced from PubChem (CID 20759816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).