6-hexanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

C16H24O4 — CID 70583061

IUPAC6-hexanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCCCCCC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C16H24O4/c1-6-7-8-9-10(17)11-12(18)15(2,3)14(20)16(4,5)13(11)19/h11H,6-9H2,1-5H3
InChIKeyIABBETLZKUEDLT-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.53
Rot. Bonds5

About 6-hexanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

6-hexanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (PubChem CID 70583061) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 6-hexanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name6-hexanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
PubChem CID70583061
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name6-hexanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
SMILESCCCCCC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C16H24O4/c1-6-7-8-9-10(17)11-12(18)15(2,3)14(20)16(4,5)13(11)19/h11H,6-9H2,1-5H3
InChIKeyIABBETLZKUEDLT-UHFFFAOYSA-N
XLogP2.53
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.53
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

Leptospermone
CID 3083632
1-(3,3-Dimethylcyclohexyl)ethanone
CID 91388
Isoleptospermone
CID 59518515
2-[(4,4-Dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 346140
1,3-Cyclohexanedione, 2-[6-(4,4-dimethyl-2,6-dioxocyclohexyl)-1,6-dioxohexyl]-5,5-dimethyl-
CID 3239556
Flavesone
CID 15800949
2,2,4,4,6,6-Hexamethylcyclohexane-1,3,5-trione
CID 136617
1,3-Cyclohexanedione, 2-acetyl-5,5-dimethyl-
CID 519448
Cyclohexanone, 2-ethyl-4,4-dimethyl-
CID 11126487
6-Decanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 10308749
1,3-Cyclohexanedione, 2,2,5,5-tetramethyl-
CID 69706
1,3-Cyclohexanedione, 4,4-dimethyl-
CID 136360

Frequently Asked Questions

What is the IUPAC name of 6-hexanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The IUPAC name of 6-hexanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CID 70583061) is 6-hexanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.
What is the SMILES notation for 6-hexanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The canonical SMILES for 6-hexanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is CCCCCC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 6-hexanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
The InChIKey is IABBETLZKUEDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-6-7-8-9-10(17)11-12(18)15(2,3)14(20)16(4,5)13(11)19/h11H,6-9H2,1-5H3.
What are the key properties of 6-hexanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione?
6-hexanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione has a molecular weight of 280.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione is sourced from PubChem (CID 70583061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).