(2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one

C25H28O3 — CID 7064602

IUPAC(2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCCOc1ccc(/C=C2\CC(C)C/C(=C\c3ccc(OCC)cc3)C2=O)cc1
InChIInChI=1S/C25H28O3/c1-4-27-23-10-6-19(7-11-23)16-21-14-18(3)15-22(25(21)26)17-20-8-12-24(13-9-20)28-5-2/h6-13,16-18H,4-5,14-15H2,1-3H3/b21-16+,22-17+
InChIKeyXRPUTEPIASHXRJ-LPFJTETCSA-N
MW376.50 g/mol
LogP5.95
Rot. Bonds6

About (2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one

(2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one (PubChem CID 7064602) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one
PubChem CID7064602
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Name(2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one
SMILESCCOc1ccc(/C=C2\CC(C)C/C(=C\c3ccc(OCC)cc3)C2=O)cc1
InChIInChI=1S/C25H28O3/c1-4-27-23-10-6-19(7-11-23)16-21-14-18(3)15-22(25(21)26)17-20-8-12-24(13-9-20)28-5-2/h6-13,16-18H,4-5,14-15H2,1-3H3/b21-16+,22-17+
InChIKeyXRPUTEPIASHXRJ-LPFJTETCSA-N
XLogP5.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one (CID 7064602) is (2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one is CCOc1ccc(/C=C2\CC(C)C/C(=C\c3ccc(OCC)cc3)C2=O)cc1.
What is the InChIKey of (2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one?
The InChIKey is XRPUTEPIASHXRJ-LPFJTETCSA-N. The full InChI is InChI=1S/C25H28O3/c1-4-27-23-10-6-19(7-11-23)16-21-14-18(3)15-22(25(21)26)17-20-8-12-24(13-9-20)28-5-2/h6-13,16-18H,4-5,14-15H2,1-3H3/b21-16+,22-17+.
What are the key properties of (2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one?
(2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one has a molecular weight of 376.50 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[(4-ethoxyphenyl)methylidene]-4-methylcyclohexan-1-one is sourced from PubChem (CID 7064602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).