4-acetyl-2-hydroxy-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione

C18H24O5 — CID 54196690

IUPAC4-acetyl-2-hydroxy-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione
SMILESCC(=O)C1C(=O)C(CC=C(C)C)C(=O)C(O)(CC=C(C)C)C1=O
InChIInChI=1S/C18H24O5/c1-10(2)6-7-13-15(20)14(12(5)19)17(22)18(23,16(13)21)9-8-11(3)4/h6,8,13-14,23H,7,9H2,1-5H3
InChIKeyPMHVBXNEEMKVAZ-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.97
Rot. Bonds5

About 4-acetyl-2-hydroxy-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione

4-acetyl-2-hydroxy-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione (PubChem CID 54196690) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-acetyl-2-hydroxy-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name4-acetyl-2-hydroxy-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione
PubChem CID54196690
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name4-acetyl-2-hydroxy-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione
SMILESCC(=O)C1C(=O)C(CC=C(C)C)C(=O)C(O)(CC=C(C)C)C1=O
InChIInChI=1S/C18H24O5/c1-10(2)6-7-13-15(20)14(12(5)19)17(22)18(23,16(13)21)9-8-11(3)4/h6,8,13-14,23H,7,9H2,1-5H3
InChIKeyPMHVBXNEEMKVAZ-UHFFFAOYSA-N
XLogP1.97
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-hydroxy-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione?
The IUPAC name of 4-acetyl-2-hydroxy-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione (CID 54196690) is 4-acetyl-2-hydroxy-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione.
What is the SMILES notation for 4-acetyl-2-hydroxy-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione?
The canonical SMILES for 4-acetyl-2-hydroxy-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione is CC(=O)C1C(=O)C(CC=C(C)C)C(=O)C(O)(CC=C(C)C)C1=O.
What is the InChIKey of 4-acetyl-2-hydroxy-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione?
The InChIKey is PMHVBXNEEMKVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-10(2)6-7-13-15(20)14(12(5)19)17(22)18(23,16(13)21)9-8-11(3)4/h6,8,13-14,23H,7,9H2,1-5H3.
What are the key properties of 4-acetyl-2-hydroxy-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione?
4-acetyl-2-hydroxy-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione has a molecular weight of 320.39 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-hydroxy-2,6-bis(3-methylbut-2-enyl)cyclohexane-1,3,5-trione is sourced from PubChem (CID 54196690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).