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

C19H23O8- — CID 59289953

IUPAC2-methyl-5-[3-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)prop-1-enyl]-6-oxo-2-propyl-1,3-dioxin-4-olate
SMILESCCCC1(C)OC(=O)C(=CC=CC2=C([O-])OC(C)(CCC)OC2=O)C(=O)O1
InChIInChI=1S/C19H24O8/c1-5-10-18(3)24-14(20)12(15(21)25-18)8-7-9-13-16(22)26-19(4,11-6-2)27-17(13)23/h7-9,20H,5-6,10-11H2,1-4H3/p-1/b8-7?,13-9-
InChIKeySJNLYGSULIHBHY-NVKDESDNSA-M
MW379.39 g/mol
LogP1.75
Rot. Bonds6

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

2-methyl-5-[3-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)prop-1-enyl]-6-oxo-2-propyl-1,3-dioxin-4-olate (PubChem CID 59289953) has the molecular formula C19H23O8- and a molecular weight of 379.39 g/mol. Its IUPAC name is 2-methyl-5-[3-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)prop-1-enyl]-6-oxo-2-propyl-1,3-dioxin-4-olate.

Molecular Properties

Compound Name2-methyl-5-[3-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)prop-1-enyl]-6-oxo-2-propyl-1,3-dioxin-4-olate
PubChem CID59289953
Molecular FormulaC19H23O8-
Molecular Weight379.39 g/mol
Exact Mass379.14
IUPAC Name2-methyl-5-[3-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)prop-1-enyl]-6-oxo-2-propyl-1,3-dioxin-4-olate
SMILESCCCC1(C)OC(=O)C(=CC=CC2=C([O-])OC(C)(CCC)OC2=O)C(=O)O1
InChIInChI=1S/C19H24O8/c1-5-10-18(3)24-14(20)12(15(21)25-18)8-7-9-13-16(22)26-19(4,11-6-2)27-17(13)23/h7-9,20H,5-6,10-11H2,1-4H3/p-1/b8-7?,13-9-
InChIKeySJNLYGSULIHBHY-NVKDESDNSA-M
XLogP1.75
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 51.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)prop-1-enyl]-6-oxo-2-propyl-1,3-dioxin-4-olate?
The IUPAC name of 2-methyl-5-[3-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)prop-1-enyl]-6-oxo-2-propyl-1,3-dioxin-4-olate (CID 59289953) is 2-methyl-5-[3-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)prop-1-enyl]-6-oxo-2-propyl-1,3-dioxin-4-olate.
What is the SMILES notation for 2-methyl-5-[3-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)prop-1-enyl]-6-oxo-2-propyl-1,3-dioxin-4-olate?
The canonical SMILES for 2-methyl-5-[3-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)prop-1-enyl]-6-oxo-2-propyl-1,3-dioxin-4-olate is CCCC1(C)OC(=O)C(=CC=CC2=C([O-])OC(C)(CCC)OC2=O)C(=O)O1.
What is the InChIKey of 2-methyl-5-[3-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)prop-1-enyl]-6-oxo-2-propyl-1,3-dioxin-4-olate?
The InChIKey is SJNLYGSULIHBHY-NVKDESDNSA-M. The full InChI is InChI=1S/C19H24O8/c1-5-10-18(3)24-14(20)12(15(21)25-18)8-7-9-13-16(22)26-19(4,11-6-2)27-17(13)23/h7-9,20H,5-6,10-11H2,1-4H3/p-1/b8-7?,13-9-.
What are the key properties of 2-methyl-5-[3-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)prop-1-enyl]-6-oxo-2-propyl-1,3-dioxin-4-olate?
2-methyl-5-[3-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)prop-1-enyl]-6-oxo-2-propyl-1,3-dioxin-4-olate has a molecular weight of 379.39 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-(2-methyl-4,6-dioxo-2-propyl-1,3-dioxan-5-ylidene)prop-1-enyl]-6-oxo-2-propyl-1,3-dioxin-4-olate is sourced from PubChem (CID 59289953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).