(2Z,7E)-1,9-bis(4-hydroxyphenyl)nona-2,7-diene-4,6-dione

C21H20O4 — CID 131752689

IUPAC(2Z,7E)-1,9-bis(4-hydroxyphenyl)nona-2,7-diene-4,6-dione
SMILESO=C(/C=C\Cc1ccc(O)cc1)CC(=O)/C=C/Cc1ccc(O)cc1
InChIInChI=1S/C21H20O4/c22-18-11-7-16(8-12-18)3-1-5-20(24)15-21(25)6-2-4-17-9-13-19(23)14-10-17/h1-2,5-14,22-23H,3-4,15H2/b5-1-,6-2+
InChIKeyYIKBSQXTKGFYHB-SOSXVSKCSA-N
MW336.39 g/mol
LogP3.52
Rot. Bonds8

About (2Z,7E)-1,9-bis(4-hydroxyphenyl)nona-2,7-diene-4,6-dione

(2Z,7E)-1,9-bis(4-hydroxyphenyl)nona-2,7-diene-4,6-dione (PubChem CID 131752689) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2Z,7E)-1,9-bis(4-hydroxyphenyl)nona-2,7-diene-4,6-dione.

Molecular Properties

Compound Name(2Z,7E)-1,9-bis(4-hydroxyphenyl)nona-2,7-diene-4,6-dione
PubChem CID131752689
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(2Z,7E)-1,9-bis(4-hydroxyphenyl)nona-2,7-diene-4,6-dione
SMILESO=C(/C=C\Cc1ccc(O)cc1)CC(=O)/C=C/Cc1ccc(O)cc1
InChIInChI=1S/C21H20O4/c22-18-11-7-16(8-12-18)3-1-5-20(24)15-21(25)6-2-4-17-9-13-19(23)14-10-17/h1-2,5-14,22-23H,3-4,15H2/b5-1-,6-2+
InChIKeyYIKBSQXTKGFYHB-SOSXVSKCSA-N
XLogP3.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.52
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 (2Z,7E)-1,9-bis(4-hydroxyphenyl)nona-2,7-diene-4,6-dione?
The IUPAC name of (2Z,7E)-1,9-bis(4-hydroxyphenyl)nona-2,7-diene-4,6-dione (CID 131752689) is (2Z,7E)-1,9-bis(4-hydroxyphenyl)nona-2,7-diene-4,6-dione.
What is the SMILES notation for (2Z,7E)-1,9-bis(4-hydroxyphenyl)nona-2,7-diene-4,6-dione?
The canonical SMILES for (2Z,7E)-1,9-bis(4-hydroxyphenyl)nona-2,7-diene-4,6-dione is O=C(/C=C\Cc1ccc(O)cc1)CC(=O)/C=C/Cc1ccc(O)cc1.
What is the InChIKey of (2Z,7E)-1,9-bis(4-hydroxyphenyl)nona-2,7-diene-4,6-dione?
The InChIKey is YIKBSQXTKGFYHB-SOSXVSKCSA-N. The full InChI is InChI=1S/C21H20O4/c22-18-11-7-16(8-12-18)3-1-5-20(24)15-21(25)6-2-4-17-9-13-19(23)14-10-17/h1-2,5-14,22-23H,3-4,15H2/b5-1-,6-2+.
What are the key properties of (2Z,7E)-1,9-bis(4-hydroxyphenyl)nona-2,7-diene-4,6-dione?
(2Z,7E)-1,9-bis(4-hydroxyphenyl)nona-2,7-diene-4,6-dione has a molecular weight of 336.39 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,7E)-1,9-bis(4-hydroxyphenyl)nona-2,7-diene-4,6-dione is sourced from PubChem (CID 131752689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).