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

C22H36O4 — CID 6482359

IUPAC4-dodecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCCCCCCCCCCCC(=O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C22H36O4/c1-6-7-8-9-10-11-12-13-14-15-16(23)17-18(24)21(2,3)20(26)22(4,5)19(17)25/h24H,6-15H2,1-5H3
InChIKeyMLHURWMKWNXBKK-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.49
Rot. Bonds11

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

4-dodecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (PubChem CID 6482359) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 4-dodecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-dodecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
PubChem CID6482359
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name4-dodecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCCCCCCCCCCCC(=O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C22H36O4/c1-6-7-8-9-10-11-12-13-14-15-16(23)17-18(24)21(2,3)20(26)22(4,5)19(17)25/h24H,6-15H2,1-5H3
InChIKeyMLHURWMKWNXBKK-UHFFFAOYSA-N
XLogP5.49
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.49
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-dodecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 4-dodecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (CID 6482359) is 4-dodecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-dodecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-dodecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is CCCCCCCCCCCC(=O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 4-dodecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The InChIKey is MLHURWMKWNXBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-6-7-8-9-10-11-12-13-14-15-16(23)17-18(24)21(2,3)20(26)22(4,5)19(17)25/h24H,6-15H2,1-5H3.
What are the key properties of 4-dodecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
4-dodecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione has a molecular weight of 364.53 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 6482359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).