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

C21H20O2 — CID 10852057

IUPAC(1E,6E)-1,7-bis(4-methylphenyl)hepta-1,6-diene-3,5-dione
SMILESCc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C21H20O2/c1-16-3-7-18(8-4-16)11-13-20(22)15-21(23)14-12-19-9-5-17(2)6-10-19/h3-14H,15H2,1-2H3/b13-11+,14-12+
InChIKeyASAANTQURRPAPG-PHEQNACWSA-N
MW304.39 g/mol
LogP4.56
Rot. Bonds6

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

(1E,6E)-1,7-bis(4-methylphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 10852057) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (1E,6E)-1,7-bis(4-methylphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis(4-methylphenyl)hepta-1,6-diene-3,5-dione
PubChem CID10852057
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name(1E,6E)-1,7-bis(4-methylphenyl)hepta-1,6-diene-3,5-dione
SMILESCc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(C)cc2)cc1
InChIInChI=1S/C21H20O2/c1-16-3-7-18(8-4-16)11-13-20(22)15-21(23)14-12-19-9-5-17(2)6-10-19/h3-14H,15H2,1-2H3/b13-11+,14-12+
InChIKeyASAANTQURRPAPG-PHEQNACWSA-N
XLogP4.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis(4-methylphenyl)hepta-1,6-diene-3,5-dione (CID 10852057) is (1E,6E)-1,7-bis(4-methylphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis(4-methylphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis(4-methylphenyl)hepta-1,6-diene-3,5-dione is Cc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(C)cc2)cc1.
What is the InChIKey of (1E,6E)-1,7-bis(4-methylphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is ASAANTQURRPAPG-PHEQNACWSA-N. The full InChI is InChI=1S/C21H20O2/c1-16-3-7-18(8-4-16)11-13-20(22)15-21(23)14-12-19-9-5-17(2)6-10-19/h3-14H,15H2,1-2H3/b13-11+,14-12+.
What are the key properties of (1E,6E)-1,7-bis(4-methylphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis(4-methylphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 304.39 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis(4-methylphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 10852057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).