(2E,8E)-2,8-dibenzylidenecyclooctan-1-one

C22H22O — CID 6439695

IUPAC(2E,8E)-2,8-dibenzylidenecyclooctan-1-one
SMILESO=C1/C(=C/c2ccccc2)CCCCC/C1=C\c1ccccc1
InChIInChI=1S/C22H22O/c23-22-20(16-18-10-4-1-5-11-18)14-8-3-9-15-21(22)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,16-17H,3,8-9,14-15H2/b20-16+,21-17+
InChIKeyCYSNTYNRDDKJBV-NWILIBCHSA-N
MW302.42 g/mol
LogP5.69
Rot. Bonds2

About (2E,8E)-2,8-dibenzylidenecyclooctan-1-one

(2E,8E)-2,8-dibenzylidenecyclooctan-1-one (PubChem CID 6439695) has the molecular formula C22H22O and a molecular weight of 302.42 g/mol. Its IUPAC name is (2E,8E)-2,8-dibenzylidenecyclooctan-1-one.

Molecular Properties

Compound Name(2E,8E)-2,8-dibenzylidenecyclooctan-1-one
PubChem CID6439695
Molecular FormulaC22H22O
Molecular Weight302.42 g/mol
Exact Mass302.17
IUPAC Name(2E,8E)-2,8-dibenzylidenecyclooctan-1-one
SMILESO=C1/C(=C/c2ccccc2)CCCCC/C1=C\c1ccccc1
InChIInChI=1S/C22H22O/c23-22-20(16-18-10-4-1-5-11-18)14-8-3-9-15-21(22)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,16-17H,3,8-9,14-15H2/b20-16+,21-17+
InChIKeyCYSNTYNRDDKJBV-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,8E)-2,8-dibenzylidenecyclooctan-1-one?
The IUPAC name of (2E,8E)-2,8-dibenzylidenecyclooctan-1-one (CID 6439695) is (2E,8E)-2,8-dibenzylidenecyclooctan-1-one.
What is the SMILES notation for (2E,8E)-2,8-dibenzylidenecyclooctan-1-one?
The canonical SMILES for (2E,8E)-2,8-dibenzylidenecyclooctan-1-one is O=C1/C(=C/c2ccccc2)CCCCC/C1=C\c1ccccc1.
What is the InChIKey of (2E,8E)-2,8-dibenzylidenecyclooctan-1-one?
The InChIKey is CYSNTYNRDDKJBV-NWILIBCHSA-N. The full InChI is InChI=1S/C22H22O/c23-22-20(16-18-10-4-1-5-11-18)14-8-3-9-15-21(22)17-19-12-6-2-7-13-19/h1-2,4-7,10-13,16-17H,3,8-9,14-15H2/b20-16+,21-17+.
What are the key properties of (2E,8E)-2,8-dibenzylidenecyclooctan-1-one?
(2E,8E)-2,8-dibenzylidenecyclooctan-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,8E)-2,8-dibenzylidenecyclooctan-1-one is sourced from PubChem (CID 6439695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).