4-decanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

C20H32O4 — CID 6482358

IUPAC4-decanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCCCCCCCCCC(=O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C20H32O4/c1-6-7-8-9-10-11-12-13-14(21)15-16(22)19(2,3)18(24)20(4,5)17(15)23/h22H,6-13H2,1-5H3
InChIKeyTWALKIRRGNQGET-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.71
Rot. Bonds9

About 4-decanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

4-decanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (PubChem CID 6482358) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 4-decanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-decanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
PubChem CID6482358
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name4-decanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCCCCCCCCCC(=O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C20H32O4/c1-6-7-8-9-10-11-12-13-14(21)15-16(22)19(2,3)18(24)20(4,5)17(15)23/h22H,6-13H2,1-5H3
InChIKeyTWALKIRRGNQGET-UHFFFAOYSA-N
XLogP4.71
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-decanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 4-decanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (CID 6482358) is 4-decanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-decanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-decanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is CCCCCCCCCC(=O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 4-decanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The InChIKey is TWALKIRRGNQGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-6-7-8-9-10-11-12-13-14(21)15-16(22)19(2,3)18(24)20(4,5)17(15)23/h22H,6-13H2,1-5H3.
What are the key properties of 4-decanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
4-decanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione has a molecular weight of 336.47 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 6482358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).