(6Z)-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,2,4-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione

C30H36O4 — CID 6536697

IUPAC(6Z)-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,2,4-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
SMILESCC(C)=CCC1=C/C(=C(O)\C=C\c2ccc(O)cc2)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C30H36O4/c1-20(2)7-11-24-19-26(27(32)14-10-23-8-12-25(31)13-9-23)29(34)30(28(24)33,17-15-21(3)4)18-16-22(5)6/h7-10,12-16,19,31-32H,11,17-18H2,1-6H3/b14-10+,27-26-
InChIKeyHBTGYTAWTFVIRO-QKOOUZAASA-N
MW460.61 g/mol
LogP7.35
Rot. Bonds8

About (6Z)-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,2,4-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione

(6Z)-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,2,4-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione (PubChem CID 6536697) has the molecular formula C30H36O4 and a molecular weight of 460.61 g/mol. Its IUPAC name is (6Z)-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,2,4-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name(6Z)-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,2,4-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
PubChem CID6536697
Molecular FormulaC30H36O4
Molecular Weight460.61 g/mol
Exact Mass460.26
IUPAC Name(6Z)-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,2,4-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
SMILESCC(C)=CCC1=C/C(=C(O)\C=C\c2ccc(O)cc2)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C30H36O4/c1-20(2)7-11-24-19-26(27(32)14-10-23-8-12-25(31)13-9-23)29(34)30(28(24)33,17-15-21(3)4)18-16-22(5)6/h7-10,12-16,19,31-32H,11,17-18H2,1-6H3/b14-10+,27-26-
InChIKeyHBTGYTAWTFVIRO-QKOOUZAASA-N
XLogP7.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 57.35
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6Z)-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,2,4-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,2,4-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of (6Z)-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,2,4-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione (CID 6536697) is (6Z)-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,2,4-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for (6Z)-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,2,4-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for (6Z)-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,2,4-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione is CC(C)=CCC1=C/C(=C(O)\C=C\c2ccc(O)cc2)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O.
What is the InChIKey of (6Z)-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,2,4-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?
The InChIKey is HBTGYTAWTFVIRO-QKOOUZAASA-N. The full InChI is InChI=1S/C30H36O4/c1-20(2)7-11-24-19-26(27(32)14-10-23-8-12-25(31)13-9-23)29(34)30(28(24)33,17-15-21(3)4)18-16-22(5)6/h7-10,12-16,19,31-32H,11,17-18H2,1-6H3/b14-10+,27-26-.
What are the key properties of (6Z)-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,2,4-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione?
(6Z)-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,2,4-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione has a molecular weight of 460.61 g/mol, XLogP of 7.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,2,4-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 6536697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).