(6E)-5-hydroxy-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-2,2,4-trimethylcyclohex-4-ene-1,3-dione

C18H18O4 — CID 11580255

IUPAC(6E)-5-hydroxy-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-2,2,4-trimethylcyclohex-4-ene-1,3-dione
SMILESCC1=C(O)/C(=C(O)/C=C/c2ccccc2)C(=O)C(C)(C)C1=O
InChIInChI=1S/C18H18O4/c1-11-15(20)14(17(22)18(2,3)16(11)21)13(19)10-9-12-7-5-4-6-8-12/h4-10,19-20H,1-3H3/b10-9+,14-13+
InChIKeyYQDYSYVQPUXXQL-LBSPPQMYSA-N
MW298.34 g/mol
LogP3.52
Rot. Bonds2

About (6E)-5-hydroxy-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-2,2,4-trimethylcyclohex-4-ene-1,3-dione

(6E)-5-hydroxy-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-2,2,4-trimethylcyclohex-4-ene-1,3-dione (PubChem CID 11580255) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (6E)-5-hydroxy-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-2,2,4-trimethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name(6E)-5-hydroxy-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-2,2,4-trimethylcyclohex-4-ene-1,3-dione
PubChem CID11580255
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(6E)-5-hydroxy-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-2,2,4-trimethylcyclohex-4-ene-1,3-dione
SMILESCC1=C(O)/C(=C(O)/C=C/c2ccccc2)C(=O)C(C)(C)C1=O
InChIInChI=1S/C18H18O4/c1-11-15(20)14(17(22)18(2,3)16(11)21)13(19)10-9-12-7-5-4-6-8-12/h4-10,19-20H,1-3H3/b10-9+,14-13+
InChIKeyYQDYSYVQPUXXQL-LBSPPQMYSA-N
XLogP3.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-5-hydroxy-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-2,2,4-trimethylcyclohex-4-ene-1,3-dione?
The IUPAC name of (6E)-5-hydroxy-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-2,2,4-trimethylcyclohex-4-ene-1,3-dione (CID 11580255) is (6E)-5-hydroxy-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-2,2,4-trimethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for (6E)-5-hydroxy-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-2,2,4-trimethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for (6E)-5-hydroxy-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-2,2,4-trimethylcyclohex-4-ene-1,3-dione is CC1=C(O)/C(=C(O)/C=C/c2ccccc2)C(=O)C(C)(C)C1=O.
What is the InChIKey of (6E)-5-hydroxy-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-2,2,4-trimethylcyclohex-4-ene-1,3-dione?
The InChIKey is YQDYSYVQPUXXQL-LBSPPQMYSA-N. The full InChI is InChI=1S/C18H18O4/c1-11-15(20)14(17(22)18(2,3)16(11)21)13(19)10-9-12-7-5-4-6-8-12/h4-10,19-20H,1-3H3/b10-9+,14-13+.
What are the key properties of (6E)-5-hydroxy-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-2,2,4-trimethylcyclohex-4-ene-1,3-dione?
(6E)-5-hydroxy-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-2,2,4-trimethylcyclohex-4-ene-1,3-dione has a molecular weight of 298.34 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-hydroxy-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-2,2,4-trimethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 11580255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).