methyl 3-methyl-5-[(E)-7-oxooct-5-enyl]-1,2,4-trioxolane-3-carboxylate

C13H20O6 — CID 15360353

IUPACmethyl 3-methyl-5-[(E)-7-oxooct-5-enyl]-1,2,4-trioxolane-3-carboxylate
SMILESCOC(=O)C1(C)OOC(CCCC/C=C/C(C)=O)O1
InChIInChI=1S/C13H20O6/c1-10(14)8-6-4-5-7-9-11-17-13(2,19-18-11)12(15)16-3/h6,8,11H,4-5,7,9H2,1-3H3/b8-6+
InChIKeyQVQFLQFDEBWUIK-SOFGYWHQSA-N
MW272.30 g/mol
LogP1.89
Rot. Bonds7

About methyl 3-methyl-5-[(E)-7-oxooct-5-enyl]-1,2,4-trioxolane-3-carboxylate

methyl 3-methyl-5-[(E)-7-oxooct-5-enyl]-1,2,4-trioxolane-3-carboxylate (PubChem CID 15360353) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl 3-methyl-5-[(E)-7-oxooct-5-enyl]-1,2,4-trioxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-[(E)-7-oxooct-5-enyl]-1,2,4-trioxolane-3-carboxylate
PubChem CID15360353
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namemethyl 3-methyl-5-[(E)-7-oxooct-5-enyl]-1,2,4-trioxolane-3-carboxylate
SMILESCOC(=O)C1(C)OOC(CCCC/C=C/C(C)=O)O1
InChIInChI=1S/C13H20O6/c1-10(14)8-6-4-5-7-9-11-17-13(2,19-18-11)12(15)16-3/h6,8,11H,4-5,7,9H2,1-3H3/b8-6+
InChIKeyQVQFLQFDEBWUIK-SOFGYWHQSA-N
XLogP1.89
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl 3-methyl-5-[(E)-7-oxooct-5-enyl]-1,2,4-trioxolane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-methyl-5-[(5E)-5-(2-oxocyclohexylidene)pentyl]-1,2,4-trioxolane-3-carboxylate
CID 10979873
methyl (E)-7-[5-[(E)-7-methoxy-7-oxohept-5-enyl]-1,2,4-trioxolan-3-yl]hept-2-enoate
CID 15140121
(3E,11E)-tetradeca-3,11-diene-2,13-dione
CID 24974321
3-methyl-5-[(Z)-7-oxohept-5-enyl]-1,2,4-trioxolane-3-carbonitrile
CID 10977140
gold;non-3-en-2-one
CID 159452579
methyl 5-heptyl-3-phenyl-1,2,4-trioxolane-3-carboxylate
CID 15710234
dialuminum;non-3-en-2-one;tris(oxygen(2-))
CID 158998324
methyl 2-[(3R,4R,6S)-6-methoxy-4-methyl-6-[(E)-6-oxohept-4-enyl]dioxan-3-yl]acetate
CID 162913165
methane;oct-3-en-2-one
CID 175702789
methyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate
CID 155658217
10-methylundec-3-en-2-one
CID 154192046
methyl 16-(3-ethyloxiran-2-yl)hexadec-2-enoate
CID 91319160

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-[(E)-7-oxooct-5-enyl]-1,2,4-trioxolane-3-carboxylate?
The IUPAC name of methyl 3-methyl-5-[(E)-7-oxooct-5-enyl]-1,2,4-trioxolane-3-carboxylate (CID 15360353) is methyl 3-methyl-5-[(E)-7-oxooct-5-enyl]-1,2,4-trioxolane-3-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-[(E)-7-oxooct-5-enyl]-1,2,4-trioxolane-3-carboxylate?
The canonical SMILES for methyl 3-methyl-5-[(E)-7-oxooct-5-enyl]-1,2,4-trioxolane-3-carboxylate is COC(=O)C1(C)OOC(CCCC/C=C/C(C)=O)O1.
What is the InChIKey of methyl 3-methyl-5-[(E)-7-oxooct-5-enyl]-1,2,4-trioxolane-3-carboxylate?
The InChIKey is QVQFLQFDEBWUIK-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H20O6/c1-10(14)8-6-4-5-7-9-11-17-13(2,19-18-11)12(15)16-3/h6,8,11H,4-5,7,9H2,1-3H3/b8-6+.
What are the key properties of methyl 3-methyl-5-[(E)-7-oxooct-5-enyl]-1,2,4-trioxolane-3-carboxylate?
methyl 3-methyl-5-[(E)-7-oxooct-5-enyl]-1,2,4-trioxolane-3-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-[(E)-7-oxooct-5-enyl]-1,2,4-trioxolane-3-carboxylate is sourced from PubChem (CID 15360353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).