3,5,5-trimethyl-6-propyloxane-2,4-dione

C11H18O3 — CID 539113

IUPAC3,5,5-trimethyl-6-propyloxane-2,4-dione
SMILESCCCC1OC(=O)C(C)C(=O)C1(C)C
InChIInChI=1S/C11H18O3/c1-5-6-8-11(3,4)9(12)7(2)10(13)14-8/h7-8H,5-6H2,1-4H3
InChIKeyWEQYBNMVLSUOSF-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.94
Rot. Bonds2

About 3,5,5-trimethyl-6-propyloxane-2,4-dione

3,5,5-trimethyl-6-propyloxane-2,4-dione (PubChem CID 539113) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3,5,5-trimethyl-6-propyloxane-2,4-dione.

Molecular Properties

Compound Name3,5,5-trimethyl-6-propyloxane-2,4-dione
PubChem CID539113
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3,5,5-trimethyl-6-propyloxane-2,4-dione
SMILESCCCC1OC(=O)C(C)C(=O)C1(C)C
InChIInChI=1S/C11H18O3/c1-5-6-8-11(3,4)9(12)7(2)10(13)14-8/h7-8H,5-6H2,1-4H3
InChIKeyWEQYBNMVLSUOSF-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.94
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 3,5,5-trimethyl-6-propyloxane-2,4-dione?
The IUPAC name of 3,5,5-trimethyl-6-propyloxane-2,4-dione (CID 539113) is 3,5,5-trimethyl-6-propyloxane-2,4-dione.
What is the SMILES notation for 3,5,5-trimethyl-6-propyloxane-2,4-dione?
The canonical SMILES for 3,5,5-trimethyl-6-propyloxane-2,4-dione is CCCC1OC(=O)C(C)C(=O)C1(C)C.
What is the InChIKey of 3,5,5-trimethyl-6-propyloxane-2,4-dione?
The InChIKey is WEQYBNMVLSUOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-6-8-11(3,4)9(12)7(2)10(13)14-8/h7-8H,5-6H2,1-4H3.
What are the key properties of 3,5,5-trimethyl-6-propyloxane-2,4-dione?
3,5,5-trimethyl-6-propyloxane-2,4-dione has a molecular weight of 198.26 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-6-propyloxane-2,4-dione is sourced from PubChem (CID 539113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).