5-ethyl-3,3-dimethyl-6-propyloxane-2,4-dione

C12H20O3 — CID 2894221

IUPAC5-ethyl-3,3-dimethyl-6-propyloxane-2,4-dione
SMILESCCCC1OC(=O)C(C)(C)C(=O)C1CC
InChIInChI=1S/C12H20O3/c1-5-7-9-8(6-2)10(13)12(3,4)11(14)15-9/h8-9H,5-7H2,1-4H3
InChIKeyBSGWAKRNHQWCMF-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.33
Rot. Bonds3

About 5-ethyl-3,3-dimethyl-6-propyloxane-2,4-dione

5-ethyl-3,3-dimethyl-6-propyloxane-2,4-dione (PubChem CID 2894221) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 5-ethyl-3,3-dimethyl-6-propyloxane-2,4-dione.

Molecular Properties

Compound Name5-ethyl-3,3-dimethyl-6-propyloxane-2,4-dione
PubChem CID2894221
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name5-ethyl-3,3-dimethyl-6-propyloxane-2,4-dione
SMILESCCCC1OC(=O)C(C)(C)C(=O)C1CC
InChIInChI=1S/C12H20O3/c1-5-7-9-8(6-2)10(13)12(3,4)11(14)15-9/h8-9H,5-7H2,1-4H3
InChIKeyBSGWAKRNHQWCMF-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3,3-dimethyl-6-propyloxane-2,4-dione?
The IUPAC name of 5-ethyl-3,3-dimethyl-6-propyloxane-2,4-dione (CID 2894221) is 5-ethyl-3,3-dimethyl-6-propyloxane-2,4-dione.
What is the SMILES notation for 5-ethyl-3,3-dimethyl-6-propyloxane-2,4-dione?
The canonical SMILES for 5-ethyl-3,3-dimethyl-6-propyloxane-2,4-dione is CCCC1OC(=O)C(C)(C)C(=O)C1CC.
What is the InChIKey of 5-ethyl-3,3-dimethyl-6-propyloxane-2,4-dione?
The InChIKey is BSGWAKRNHQWCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-7-9-8(6-2)10(13)12(3,4)11(14)15-9/h8-9H,5-7H2,1-4H3.
What are the key properties of 5-ethyl-3,3-dimethyl-6-propyloxane-2,4-dione?
5-ethyl-3,3-dimethyl-6-propyloxane-2,4-dione has a molecular weight of 212.29 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3,3-dimethyl-6-propyloxane-2,4-dione is sourced from PubChem (CID 2894221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).