2-acetyl-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one

C11H14O4 — CID 11183418

IUPAC2-acetyl-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one
SMILESCC(=O)C1=C(O)C(C)=C(O)C(C)(C)C1=O
InChIInChI=1S/C11H14O4/c1-5-8(13)7(6(2)12)10(15)11(3,4)9(5)14/h13-14H,1-4H3
InChIKeyFNQHCLOXMUUTGP-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.83
Rot. Bonds1

About 2-acetyl-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one

2-acetyl-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one (PubChem CID 11183418) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-acetyl-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-acetyl-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one
PubChem CID11183418
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name2-acetyl-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one
SMILESCC(=O)C1=C(O)C(C)=C(O)C(C)(C)C1=O
InChIInChI=1S/C11H14O4/c1-5-8(13)7(6(2)12)10(15)11(3,4)9(5)14/h13-14H,1-4H3
InChIKeyFNQHCLOXMUUTGP-UHFFFAOYSA-N
XLogP1.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2-acetyl-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one (CID 11183418) is 2-acetyl-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-acetyl-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-acetyl-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one is CC(=O)C1=C(O)C(C)=C(O)C(C)(C)C1=O.
What is the InChIKey of 2-acetyl-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one?
The InChIKey is FNQHCLOXMUUTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-5-8(13)7(6(2)12)10(15)11(3,4)9(5)14/h13-14H,1-4H3.
What are the key properties of 2-acetyl-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one?
2-acetyl-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one has a molecular weight of 210.23 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 11183418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).