(2E,5E)-2,5-bis[(4-methylphenyl)methylidene]cyclopentan-1-one

C21H20O — CID 5291033

IUPAC(2E,5E)-2,5-bis[(4-methylphenyl)methylidene]cyclopentan-1-one
SMILESCc1ccc(/C=C2\CC/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C21H20O/c1-15-3-7-17(8-4-15)13-19-11-12-20(21(19)22)14-18-9-5-16(2)6-10-18/h3-10,13-14H,11-12H2,1-2H3/b19-13+,20-14+
InChIKeyIXIITVGWLWCRQL-IWGRKNQJSA-N
MW288.39 g/mol
LogP5.13
Rot. Bonds2

About (2E,5E)-2,5-bis[(4-methylphenyl)methylidene]cyclopentan-1-one

(2E,5E)-2,5-bis[(4-methylphenyl)methylidene]cyclopentan-1-one (PubChem CID 5291033) has the molecular formula C21H20O and a molecular weight of 288.39 g/mol. Its IUPAC name is (2E,5E)-2,5-bis[(4-methylphenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2,5-bis[(4-methylphenyl)methylidene]cyclopentan-1-one
PubChem CID5291033
Molecular FormulaC21H20O
Molecular Weight288.39 g/mol
Exact Mass288.15
IUPAC Name(2E,5E)-2,5-bis[(4-methylphenyl)methylidene]cyclopentan-1-one
SMILESCc1ccc(/C=C2\CC/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C21H20O/c1-15-3-7-17(8-4-15)13-19-11-12-20(21(19)22)14-18-9-5-16(2)6-10-18/h3-10,13-14H,11-12H2,1-2H3/b19-13+,20-14+
InChIKeyIXIITVGWLWCRQL-IWGRKNQJSA-N
XLogP5.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.39
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,5E)-2,5-bis[(4-methylphenyl)methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2,5-bis[(4-methylphenyl)methylidene]cyclopentan-1-one (CID 5291033) is (2E,5E)-2,5-bis[(4-methylphenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2,5-bis[(4-methylphenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2,5-bis[(4-methylphenyl)methylidene]cyclopentan-1-one is Cc1ccc(/C=C2\CC/C(=C\c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of (2E,5E)-2,5-bis[(4-methylphenyl)methylidene]cyclopentan-1-one?
The InChIKey is IXIITVGWLWCRQL-IWGRKNQJSA-N. The full InChI is InChI=1S/C21H20O/c1-15-3-7-17(8-4-15)13-19-11-12-20(21(19)22)14-18-9-5-16(2)6-10-18/h3-10,13-14H,11-12H2,1-2H3/b19-13+,20-14+.
What are the key properties of (2E,5E)-2,5-bis[(4-methylphenyl)methylidene]cyclopentan-1-one?
(2E,5E)-2,5-bis[(4-methylphenyl)methylidene]cyclopentan-1-one has a molecular weight of 288.39 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2,5-bis[(4-methylphenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 5291033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).