3,3,4,5-tetramethylpyran-2,6-dione

C9H12O3 — CID 20695507

IUPAC3,3,4,5-tetramethylpyran-2,6-dione
SMILESCC1=C(C)C(C)(C)C(=O)OC1=O
InChIInChI=1S/C9H12O3/c1-5-6(2)9(3,4)8(11)12-7(5)10/h1-4H3
InChIKeyYTQORQSWDQECET-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.43
Rot. Bonds

About 3,3,4,5-tetramethylpyran-2,6-dione

3,3,4,5-tetramethylpyran-2,6-dione (PubChem CID 20695507) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3,3,4,5-tetramethylpyran-2,6-dione.

Molecular Properties

Compound Name3,3,4,5-tetramethylpyran-2,6-dione
PubChem CID20695507
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3,3,4,5-tetramethylpyran-2,6-dione
SMILESCC1=C(C)C(C)(C)C(=O)OC1=O
InChIInChI=1S/C9H12O3/c1-5-6(2)9(3,4)8(11)12-7(5)10/h1-4H3
InChIKeyYTQORQSWDQECET-UHFFFAOYSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.43
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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Related Compounds

3-Tert-butylfuran-2,5-dione
CID 549184
3,4-Diethyl-2,5-furandione
CID 10464527
Methyl 2-tert-butyl-3-methylbut-2-enoate
CID 20485391
4,5-dimethyl-3H-pyran-2,6-dione
CID 54159476
2,3-Di-t-butylmaleic anhydride
CID 59818497
Trimethyl-5,6-dihydro-2-pyranone
CID 129781592
ZINC;carbanide;diethyl 2-tert-butylbut-2-enedioate
CID 164685477
3-Ethyl-4,5,5-trimethylfuran-2-one
CID 12440805
3,4,5-trimethyl-3H-pyran-2,6-dione
CID 14026948
2,3,4-Trimethylpent-3-en-2-yl 2,2-dimethylbutanoate
CID 20697953
5-Tert-butyl-2,4-dimethyl-2,3-dihydropyran-6-one
CID 20761809
3,4-Diisopropylfuran-2,5-dione
CID 23533967

Frequently Asked Questions

What is the IUPAC name of 3,3,4,5-tetramethylpyran-2,6-dione?
The IUPAC name of 3,3,4,5-tetramethylpyran-2,6-dione (CID 20695507) is 3,3,4,5-tetramethylpyran-2,6-dione.
What is the SMILES notation for 3,3,4,5-tetramethylpyran-2,6-dione?
The canonical SMILES for 3,3,4,5-tetramethylpyran-2,6-dione is CC1=C(C)C(C)(C)C(=O)OC1=O.
What is the InChIKey of 3,3,4,5-tetramethylpyran-2,6-dione?
The InChIKey is YTQORQSWDQECET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-6(2)9(3,4)8(11)12-7(5)10/h1-4H3.
What are the key properties of 3,3,4,5-tetramethylpyran-2,6-dione?
3,3,4,5-tetramethylpyran-2,6-dione has a molecular weight of 168.19 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,5-tetramethylpyran-2,6-dione is sourced from PubChem (CID 20695507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).