(1E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione

C19H16O4 — CID 6067820

IUPAC(1E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1cccc(O)c1)CC(=O)/C=C/c1cccc(O)c1
InChIInChI=1S/C19H16O4/c20-16-5-1-3-14(11-16)7-9-18(22)13-19(23)10-8-15-4-2-6-17(21)12-15/h1-12,20-21H,13H2/b9-7+,10-8+
InChIKeyISAROGDXOCRUQJ-FIFLTTCUSA-N
MW308.33 g/mol
LogP3.35
Rot. Bonds6

About (1E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 6067820) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is (1E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID6067820
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name(1E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1cccc(O)c1)CC(=O)/C=C/c1cccc(O)c1
InChIInChI=1S/C19H16O4/c20-16-5-1-3-14(11-16)7-9-18(22)13-19(23)10-8-15-4-2-6-17(21)12-15/h1-12,20-21H,13H2/b9-7+,10-8+
InChIKeyISAROGDXOCRUQJ-FIFLTTCUSA-N
XLogP3.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (1E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 6067820) is (1E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione is O=C(/C=C/c1cccc(O)c1)CC(=O)/C=C/c1cccc(O)c1.
What is the InChIKey of (1E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is ISAROGDXOCRUQJ-FIFLTTCUSA-N. The full InChI is InChI=1S/C19H16O4/c20-16-5-1-3-14(11-16)7-9-18(22)13-19(23)10-8-15-4-2-6-17(21)12-15/h1-12,20-21H,13H2/b9-7+,10-8+.
What are the key properties of (1E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 308.33 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 6067820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).