2-cyclohexyl-5-[(E)-3-(2-cyclohexyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2-methyl-6-oxo-1,3-dioxin-4-olate

C25H31O8- — CID 20754277

About 2-cyclohexyl-5-[(E)-3-(2-cyclohexyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2-methyl-6-oxo-1,3-dioxin-4-olate

2-cyclohexyl-5-[(E)-3-(2-cyclohexyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2-methyl-6-oxo-1,3-dioxin-4-olate (PubChem CID 20754277) has the molecular formula C25H31O8- and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-cyclohexyl-5-[(E)-3-(2-cyclohexyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2-methyl-6-oxo-1,3-dioxin-4-olate.

Molecular Properties

• Compound Name: 2-cyclohexyl-5-[(E)-3-(2-cyclohexyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2-methyl-6-oxo-1,3-dioxin-4-olate
• PubChem CID: 20754277
• Molecular Formula: C25H31O8-
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.20
• IUPAC Name: 2-cyclohexyl-5-[(E)-3-(2-cyclohexyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2-methyl-6-oxo-1,3-dioxin-4-olate
• SMILES: CC1(C2CCCCC2)OC(=O)C(=C/C=C/C2=C([O-])OC(C)(C3CCCCC3)OC2=O)C(=O)O1
• InChI: InChI=1S/C25H32O8/c1-24(16-10-5-3-6-11-16)30-20(26)18(21(27)31-24)14-9-15-19-22(28)32-25(2,33-23(19)29)17-12-7-4-8-13-17/h9,14-17,26H,3-8,10-13H2,1-2H3/p-1/b14-9+,19-15-
• InChIKey: ZNSKETKNIJAUIG-DTWMHPQNSA-M
• XLogP: 3.31
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-[(E)-3-(2-cyclohexyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2-methyl-6-oxo-1,3-dioxin-4-olate?

The IUPAC name of 2-cyclohexyl-5-[(E)-3-(2-cyclohexyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2-methyl-6-oxo-1,3-dioxin-4-olate (CID 20754277) is 2-cyclohexyl-5-[(E)-3-(2-cyclohexyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2-methyl-6-oxo-1,3-dioxin-4-olate.

What is the SMILES notation for 2-cyclohexyl-5-[(E)-3-(2-cyclohexyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2-methyl-6-oxo-1,3-dioxin-4-olate?

The canonical SMILES for 2-cyclohexyl-5-[(E)-3-(2-cyclohexyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2-methyl-6-oxo-1,3-dioxin-4-olate is CC1(C2CCCCC2)OC(=O)C(=C/C=C/C2=C([O-])OC(C)(C3CCCCC3)OC2=O)C(=O)O1.

What is the InChIKey of 2-cyclohexyl-5-[(E)-3-(2-cyclohexyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2-methyl-6-oxo-1,3-dioxin-4-olate?

The InChIKey is ZNSKETKNIJAUIG-DTWMHPQNSA-M. The full InChI is InChI=1S/C25H32O8/c1-24(16-10-5-3-6-11-16)30-20(26)18(21(27)31-24)14-9-15-19-22(28)32-25(2,33-23(19)29)17-12-7-4-8-13-17/h9,14-17,26H,3-8,10-13H2,1-2H3/p-1/b14-9+,19-15-.

What are the key properties of 2-cyclohexyl-5-[(E)-3-(2-cyclohexyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2-methyl-6-oxo-1,3-dioxin-4-olate?

2-cyclohexyl-5-[(E)-3-(2-cyclohexyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2-methyl-6-oxo-1,3-dioxin-4-olate has a molecular weight of 459.52 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-5-[(E)-3-(2-cyclohexyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2-methyl-6-oxo-1,3-dioxin-4-olate is sourced from PubChem (CID 20754277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).