(2E,6E)-2,6-bis(1-phenylethylidene)cyclohexan-1-one

C22H22O — CID 3004411

IUPAC(2E,6E)-2,6-bis(1-phenylethylidene)cyclohexan-1-one
SMILESC/C(=C1/CCC/C(=C(/C)c2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C22H22O/c1-16(18-10-5-3-6-11-18)20-14-9-15-21(22(20)23)17(2)19-12-7-4-8-13-19/h3-8,10-13H,9,14-15H2,1-2H3/b20-16+,21-17+
InChIKeyKSRIHQAATHFAEP-NWILIBCHSA-N
MW302.42 g/mol
LogP5.69
Rot. Bonds2

About (2E,6E)-2,6-bis(1-phenylethylidene)cyclohexan-1-one

(2E,6E)-2,6-bis(1-phenylethylidene)cyclohexan-1-one (PubChem CID 3004411) has the molecular formula C22H22O and a molecular weight of 302.42 g/mol. Its IUPAC name is (2E,6E)-2,6-bis(1-phenylethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis(1-phenylethylidene)cyclohexan-1-one
PubChem CID3004411
Molecular FormulaC22H22O
Molecular Weight302.42 g/mol
Exact Mass302.17
IUPAC Name(2E,6E)-2,6-bis(1-phenylethylidene)cyclohexan-1-one
SMILESC/C(=C1/CCC/C(=C(/C)c2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C22H22O/c1-16(18-10-5-3-6-11-18)20-14-9-15-21(22(20)23)17(2)19-12-7-4-8-13-19/h3-8,10-13H,9,14-15H2,1-2H3/b20-16+,21-17+
InChIKeyKSRIHQAATHFAEP-NWILIBCHSA-N
XLogP5.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.42
LogP ≤ 55.69
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,6E)-2,6-bis(1-phenylethylidene)cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis(1-phenylethylidene)cyclohexan-1-one (CID 3004411) is (2E,6E)-2,6-bis(1-phenylethylidene)cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis(1-phenylethylidene)cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis(1-phenylethylidene)cyclohexan-1-one is C/C(=C1/CCC/C(=C(/C)c2ccccc2)C1=O)c1ccccc1.
What is the InChIKey of (2E,6E)-2,6-bis(1-phenylethylidene)cyclohexan-1-one?
The InChIKey is KSRIHQAATHFAEP-NWILIBCHSA-N. The full InChI is InChI=1S/C22H22O/c1-16(18-10-5-3-6-11-18)20-14-9-15-21(22(20)23)17(2)19-12-7-4-8-13-19/h3-8,10-13H,9,14-15H2,1-2H3/b20-16+,21-17+.
What are the key properties of (2E,6E)-2,6-bis(1-phenylethylidene)cyclohexan-1-one?
(2E,6E)-2,6-bis(1-phenylethylidene)cyclohexan-1-one has a molecular weight of 302.42 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis(1-phenylethylidene)cyclohexan-1-one is sourced from PubChem (CID 3004411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).