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

C26H44O4 — CID 6482360

IUPAC4-hexadecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCCCCCCCCCCCCCCCC(=O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C26H44O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(27)21-22(28)25(2,3)24(30)26(4,5)23(21)29/h28H,6-19H2,1-5H3
InChIKeyLUMNBARILNRUTR-UHFFFAOYSA-N
MW420.63 g/mol
LogP7.05
Rot. Bonds15

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

4-hexadecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (PubChem CID 6482360) has the molecular formula C26H44O4 and a molecular weight of 420.63 g/mol. Its IUPAC name is 4-hexadecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name4-hexadecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
PubChem CID6482360
Molecular FormulaC26H44O4
Molecular Weight420.63 g/mol
Exact Mass420.32
IUPAC Name4-hexadecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione
SMILESCCCCCCCCCCCCCCCC(=O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C26H44O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(27)21-22(28)25(2,3)24(30)26(4,5)23(21)29/h28H,6-19H2,1-5H3
InChIKeyLUMNBARILNRUTR-UHFFFAOYSA-N
XLogP7.05
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 57.05
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-hexadecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 4-hexadecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione (CID 6482360) is 4-hexadecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 4-hexadecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 4-hexadecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is CCCCCCCCCCCCCCCC(=O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 4-hexadecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
The InChIKey is LUMNBARILNRUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(27)21-22(28)25(2,3)24(30)26(4,5)23(21)29/h28H,6-19H2,1-5H3.
What are the key properties of 4-hexadecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione?
4-hexadecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione has a molecular weight of 420.63 g/mol, XLogP of 7.05, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 6482360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).