2-methyl-5-[(1E,3E,5E)-7-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-6-oxo-2-propyl-1,3-dioxin-4-olate

C23H27O8- — CID 102265343

IUPAC2-methyl-5-[(1E,3E,5E)-7-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-6-oxo-2-propyl-1,3-dioxin-4-olate
SMILESCCCC1(C)OC(=O)C(=C/C=C/C=C/C=C/C2=C([O-])OC(C)(CCC)OC2=O)C(=O)O1
InChIInChI=1S/C23H28O8/c1-5-14-22(3)28-18(24)16(19(25)29-22)12-10-8-7-9-11-13-17-20(26)30-23(4,15-6-2)31-21(17)27/h7-13,24H,5-6,14-15H2,1-4H3/p-1/b8-7+,11-9+,12-10+,17-13-
InChIKeyULIZOQIZCUFQQY-XZQFRQJGSA-M
MW431.46 g/mol
LogP2.86
Rot. Bonds8

About 2-methyl-5-[(1E,3E,5E)-7-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-6-oxo-2-propyl-1,3-dioxin-4-olate

2-methyl-5-[(1E,3E,5E)-7-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-6-oxo-2-propyl-1,3-dioxin-4-olate (PubChem CID 102265343) has the molecular formula C23H27O8- and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-methyl-5-[(1E,3E,5E)-7-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-6-oxo-2-propyl-1,3-dioxin-4-olate.

Molecular Properties

Compound Name2-methyl-5-[(1E,3E,5E)-7-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-6-oxo-2-propyl-1,3-dioxin-4-olate
PubChem CID102265343
Molecular FormulaC23H27O8-
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name2-methyl-5-[(1E,3E,5E)-7-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-6-oxo-2-propyl-1,3-dioxin-4-olate
SMILESCCCC1(C)OC(=O)C(=C/C=C/C=C/C=C/C2=C([O-])OC(C)(CCC)OC2=O)C(=O)O1
InChIInChI=1S/C23H28O8/c1-5-14-22(3)28-18(24)16(19(25)29-22)12-10-8-7-9-11-13-17-20(26)30-23(4,15-6-2)31-21(17)27/h7-13,24H,5-6,14-15H2,1-4H3/p-1/b8-7+,11-9+,12-10+,17-13-
InChIKeyULIZOQIZCUFQQY-XZQFRQJGSA-M
XLogP2.86
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(1E,3E,5E)-7-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-6-oxo-2-propyl-1,3-dioxin-4-olate?
The IUPAC name of 2-methyl-5-[(1E,3E,5E)-7-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-6-oxo-2-propyl-1,3-dioxin-4-olate (CID 102265343) is 2-methyl-5-[(1E,3E,5E)-7-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-6-oxo-2-propyl-1,3-dioxin-4-olate.
What is the SMILES notation for 2-methyl-5-[(1E,3E,5E)-7-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-6-oxo-2-propyl-1,3-dioxin-4-olate?
The canonical SMILES for 2-methyl-5-[(1E,3E,5E)-7-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-6-oxo-2-propyl-1,3-dioxin-4-olate is CCCC1(C)OC(=O)C(=C/C=C/C=C/C=C/C2=C([O-])OC(C)(CCC)OC2=O)C(=O)O1.
What is the InChIKey of 2-methyl-5-[(1E,3E,5E)-7-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-6-oxo-2-propyl-1,3-dioxin-4-olate?
The InChIKey is ULIZOQIZCUFQQY-XZQFRQJGSA-M. The full InChI is InChI=1S/C23H28O8/c1-5-14-22(3)28-18(24)16(19(25)29-22)12-10-8-7-9-11-13-17-20(26)30-23(4,15-6-2)31-21(17)27/h7-13,24H,5-6,14-15H2,1-4H3/p-1/b8-7+,11-9+,12-10+,17-13-.
What are the key properties of 2-methyl-5-[(1E,3E,5E)-7-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-6-oxo-2-propyl-1,3-dioxin-4-olate?
2-methyl-5-[(1E,3E,5E)-7-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-6-oxo-2-propyl-1,3-dioxin-4-olate has a molecular weight of 431.46 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(1E,3E,5E)-7-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)hepta-1,3,5-trienyl]-6-oxo-2-propyl-1,3-dioxin-4-olate is sourced from PubChem (CID 102265343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).