(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

C19H16O4 — CID 5315472

IUPAC(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
InChIKeyPREBVFJICNPEKM-YDWXAUTNSA-N
MW308.33 g/mol
LogP3.35
Rot. Bonds6

About (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 5315472) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID5315472
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name(1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
InChIKeyPREBVFJICNPEKM-YDWXAUTNSA-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(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione (CID 5315472) is (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is PREBVFJICNPEKM-YDWXAUTNSA-N. The full InChI is InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+.
What are the key properties of (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis(4-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(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 5315472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).