3-hexanoyl-6-methylpyran-2,4-dione

C12H16O4 — CID 71661075

IUPAC3-hexanoyl-6-methylpyran-2,4-dione
SMILESCCCCCC(=O)C1C(=O)C=C(C)OC1=O
InChIInChI=1S/C12H16O4/c1-3-4-5-6-9(13)11-10(14)7-8(2)16-12(11)15/h7,11H,3-6H2,1-2H3
InChIKeyBRVYAONRURZULB-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.78
Rot. Bonds5

About 3-hexanoyl-6-methylpyran-2,4-dione

3-hexanoyl-6-methylpyran-2,4-dione (PubChem CID 71661075) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-hexanoyl-6-methylpyran-2,4-dione.

Molecular Properties

Compound Name3-hexanoyl-6-methylpyran-2,4-dione
PubChem CID71661075
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-hexanoyl-6-methylpyran-2,4-dione
SMILESCCCCCC(=O)C1C(=O)C=C(C)OC1=O
InChIInChI=1S/C12H16O4/c1-3-4-5-6-9(13)11-10(14)7-8(2)16-12(11)15/h7,11H,3-6H2,1-2H3
InChIKeyBRVYAONRURZULB-UHFFFAOYSA-N
XLogP1.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butanoyl-6-methylpyran-2,4-dione
CID 2838810
3-hexadecanoyl-4-hydroxy-5-(hydroxymethyl)-3H-furan-2-one
CID 21145938
3-nonanoyloxolane-2,4-dione
CID 91582235
1-(9H-xanthen-9-yl)pentan-1-one
CID 141493444
3-(1-hydroxyethyl)-6-methylpyran-2,4-dione
CID 130031710
4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 5013473
(3S)-6-methyl-3-[(2E,4Z)-5-phenylpenta-2,4-dienoyl]pyran-2,4-dione
CID 98750620
5-methyl-4-octanoyl-2-phenyl-4H-pyrazol-3-one
CID 4166075
5,5-dimethyl-2-tetradecanoylcyclohexane-1,3-dione
CID 3760153
trans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione
CID 98392613
(3R)-3-[(E)-N-anilino-C-methylcarbonimidoyl]-6-methylpyran-2,4-dione
CID 99963035
dioctyl 2,5-dioxo-3,6-dihydrofuro[3,2-b]furan-3,6-dicarboxylate
CID 144516052

Frequently Asked Questions

What is the IUPAC name of 3-hexanoyl-6-methylpyran-2,4-dione?
The IUPAC name of 3-hexanoyl-6-methylpyran-2,4-dione (CID 71661075) is 3-hexanoyl-6-methylpyran-2,4-dione.
What is the SMILES notation for 3-hexanoyl-6-methylpyran-2,4-dione?
The canonical SMILES for 3-hexanoyl-6-methylpyran-2,4-dione is CCCCCC(=O)C1C(=O)C=C(C)OC1=O.
What is the InChIKey of 3-hexanoyl-6-methylpyran-2,4-dione?
The InChIKey is BRVYAONRURZULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-4-5-6-9(13)11-10(14)7-8(2)16-12(11)15/h7,11H,3-6H2,1-2H3.
What are the key properties of 3-hexanoyl-6-methylpyran-2,4-dione?
3-hexanoyl-6-methylpyran-2,4-dione has a molecular weight of 224.26 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexanoyl-6-methylpyran-2,4-dione is sourced from PubChem (CID 71661075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).