(2E,8E)-2,8-bis(cyclohexylmethylidene)cyclooctan-1-one

C22H34O — CID 6446444

IUPAC(2E,8E)-2,8-bis(cyclohexylmethylidene)cyclooctan-1-one
SMILESO=C1/C(=C/C2CCCCC2)CCCCC/C1=C\C1CCCCC1
InChIInChI=1S/C22H34O/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/h16-19H,1-15H2/b20-16+,21-17+
InChIKeyPPSXQYRQLIXTJW-NWILIBCHSA-N
MW314.51 g/mol
LogP6.53
Rot. Bonds2

About (2E,8E)-2,8-bis(cyclohexylmethylidene)cyclooctan-1-one

(2E,8E)-2,8-bis(cyclohexylmethylidene)cyclooctan-1-one (PubChem CID 6446444) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is (2E,8E)-2,8-bis(cyclohexylmethylidene)cyclooctan-1-one.

Molecular Properties

Compound Name(2E,8E)-2,8-bis(cyclohexylmethylidene)cyclooctan-1-one
PubChem CID6446444
Molecular FormulaC22H34O
Molecular Weight314.51 g/mol
Exact Mass314.26
IUPAC Name(2E,8E)-2,8-bis(cyclohexylmethylidene)cyclooctan-1-one
SMILESO=C1/C(=C/C2CCCCC2)CCCCC/C1=C\C1CCCCC1
InChIInChI=1S/C22H34O/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/h16-19H,1-15H2/b20-16+,21-17+
InChIKeyPPSXQYRQLIXTJW-NWILIBCHSA-N
XLogP6.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 56.53
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-bis(cyclohexylmethylidene)cyclooctan-1-one?
The IUPAC name of (2E,8E)-2,8-bis(cyclohexylmethylidene)cyclooctan-1-one (CID 6446444) is (2E,8E)-2,8-bis(cyclohexylmethylidene)cyclooctan-1-one.
What is the SMILES notation for (2E,8E)-2,8-bis(cyclohexylmethylidene)cyclooctan-1-one?
The canonical SMILES for (2E,8E)-2,8-bis(cyclohexylmethylidene)cyclooctan-1-one is O=C1/C(=C/C2CCCCC2)CCCCC/C1=C\C1CCCCC1.
What is the InChIKey of (2E,8E)-2,8-bis(cyclohexylmethylidene)cyclooctan-1-one?
The InChIKey is PPSXQYRQLIXTJW-NWILIBCHSA-N. The full InChI is InChI=1S/C22H34O/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/h16-19H,1-15H2/b20-16+,21-17+.
What are the key properties of (2E,8E)-2,8-bis(cyclohexylmethylidene)cyclooctan-1-one?
(2E,8E)-2,8-bis(cyclohexylmethylidene)cyclooctan-1-one has a molecular weight of 314.51 g/mol, XLogP of 6.53, 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-bis(cyclohexylmethylidene)cyclooctan-1-one is sourced from PubChem (CID 6446444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).