(2E,6E)-2,6-bis[(4-prop-2-enoxyphenyl)methylidene]cyclohexan-1-one

C26H26O3 — CID 24812852

IUPAC(2E,6E)-2,6-bis[(4-prop-2-enoxyphenyl)methylidene]cyclohexan-1-one
SMILESC=CCOc1ccc(/C=C2\CCC/C(=C\c3ccc(OCC=C)cc3)C2=O)cc1
InChIInChI=1S/C26H26O3/c1-3-16-28-24-12-8-20(9-13-24)18-22-6-5-7-23(26(22)27)19-21-10-14-25(15-11-21)29-17-4-2/h3-4,8-15,18-19H,1-2,5-7,16-17H2/b22-18+,23-19+
InChIKeyWPEPTQIPLDEXCZ-DPIBHUQISA-N
MW386.49 g/mol
LogP6.04
Rot. Bonds8

About (2E,6E)-2,6-bis[(4-prop-2-enoxyphenyl)methylidene]cyclohexan-1-one

(2E,6E)-2,6-bis[(4-prop-2-enoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 24812852) has the molecular formula C26H26O3 and a molecular weight of 386.49 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(4-prop-2-enoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(4-prop-2-enoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID24812852
Molecular FormulaC26H26O3
Molecular Weight386.49 g/mol
Exact Mass386.19
IUPAC Name(2E,6E)-2,6-bis[(4-prop-2-enoxyphenyl)methylidene]cyclohexan-1-one
SMILESC=CCOc1ccc(/C=C2\CCC/C(=C\c3ccc(OCC=C)cc3)C2=O)cc1
InChIInChI=1S/C26H26O3/c1-3-16-28-24-12-8-20(9-13-24)18-22-6-5-7-23(26(22)27)19-21-10-14-25(15-11-21)29-17-4-2/h3-4,8-15,18-19H,1-2,5-7,16-17H2/b22-18+,23-19+
InChIKeyWPEPTQIPLDEXCZ-DPIBHUQISA-N
XLogP6.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 56.04
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': 'isolated_alkene', '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-prop-2-enoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(4-prop-2-enoxyphenyl)methylidene]cyclohexan-1-one (CID 24812852) is (2E,6E)-2,6-bis[(4-prop-2-enoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(4-prop-2-enoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(4-prop-2-enoxyphenyl)methylidene]cyclohexan-1-one is C=CCOc1ccc(/C=C2\CCC/C(=C\c3ccc(OCC=C)cc3)C2=O)cc1.
What is the InChIKey of (2E,6E)-2,6-bis[(4-prop-2-enoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is WPEPTQIPLDEXCZ-DPIBHUQISA-N. The full InChI is InChI=1S/C26H26O3/c1-3-16-28-24-12-8-20(9-13-24)18-22-6-5-7-23(26(22)27)19-21-10-14-25(15-11-21)29-17-4-2/h3-4,8-15,18-19H,1-2,5-7,16-17H2/b22-18+,23-19+.
What are the key properties of (2E,6E)-2,6-bis[(4-prop-2-enoxyphenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2,6-bis[(4-prop-2-enoxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 386.49 g/mol, XLogP of 6.04, 8 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-prop-2-enoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 24812852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).