methyl 3-methyl-5-[(5E)-5-(2-oxocyclohexylidene)pentyl]-1,2,4-trioxolane-3-carboxylate

C16H24O6 — CID 10979873

IUPACmethyl 3-methyl-5-[(5E)-5-(2-oxocyclohexylidene)pentyl]-1,2,4-trioxolane-3-carboxylate
SMILESCOC(=O)C1(C)OOC(CCCC/C=C2\CCCCC2=O)O1
InChIInChI=1S/C16H24O6/c1-16(15(18)19-2)20-14(21-22-16)11-5-3-4-8-12-9-6-7-10-13(12)17/h8,14H,3-7,9-11H2,1-2H3/b12-8+
InChIKeyPTOWJFXECJIACE-XYOKQWHBSA-N
MW312.36 g/mol
LogP2.81
Rot. Bonds6

About methyl 3-methyl-5-[(5E)-5-(2-oxocyclohexylidene)pentyl]-1,2,4-trioxolane-3-carboxylate

methyl 3-methyl-5-[(5E)-5-(2-oxocyclohexylidene)pentyl]-1,2,4-trioxolane-3-carboxylate (PubChem CID 10979873) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is methyl 3-methyl-5-[(5E)-5-(2-oxocyclohexylidene)pentyl]-1,2,4-trioxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-[(5E)-5-(2-oxocyclohexylidene)pentyl]-1,2,4-trioxolane-3-carboxylate
PubChem CID10979873
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Namemethyl 3-methyl-5-[(5E)-5-(2-oxocyclohexylidene)pentyl]-1,2,4-trioxolane-3-carboxylate
SMILESCOC(=O)C1(C)OOC(CCCC/C=C2\CCCCC2=O)O1
InChIInChI=1S/C16H24O6/c1-16(15(18)19-2)20-14(21-22-16)11-5-3-4-8-12-9-6-7-10-13(12)17/h8,14H,3-7,9-11H2,1-2H3/b12-8+
InChIKeyPTOWJFXECJIACE-XYOKQWHBSA-N
XLogP2.81
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.81
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-[(5E)-5-(2-oxocyclohexylidene)pentyl]-1,2,4-trioxolane-3-carboxylate with MolForge

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Related Compounds

methyl 3-methyl-5-[(E)-7-oxooct-5-enyl]-1,2,4-trioxolane-3-carboxylate
CID 15360353
(6E)-6-(2-oxocyclohexylidene)hexanoic acid
CID 22987318
(2E)-2-octylidenecyclohexan-1-one
CID 6441359
(2Z)-2-octylidenecyclopentan-1-one
CID 87161532
(2Z)-2-heptylidenecyclopentan-1-one
CID 56924121
2-(6-methylheptylidene)cyclopentan-1-one
CID 139648136
methyl 5-heptyl-3-phenyl-1,2,4-trioxolane-3-carboxylate
CID 15710234
(2Z)-2-(5-hydroxyundecylidene)cycloheptan-1-one
CID 102185079
(2Z)-2-(2-trimethylsilyloxyethylidene)cyclohexan-1-one
CID 177465464
1-(furan-2-yl)hexan-1-one;2-hexylidenecyclopentan-1-one
CID 174923138
methyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate
CID 155658217
methyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
CID 11806001

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-[(5E)-5-(2-oxocyclohexylidene)pentyl]-1,2,4-trioxolane-3-carboxylate?
The IUPAC name of methyl 3-methyl-5-[(5E)-5-(2-oxocyclohexylidene)pentyl]-1,2,4-trioxolane-3-carboxylate (CID 10979873) is methyl 3-methyl-5-[(5E)-5-(2-oxocyclohexylidene)pentyl]-1,2,4-trioxolane-3-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-[(5E)-5-(2-oxocyclohexylidene)pentyl]-1,2,4-trioxolane-3-carboxylate?
The canonical SMILES for methyl 3-methyl-5-[(5E)-5-(2-oxocyclohexylidene)pentyl]-1,2,4-trioxolane-3-carboxylate is COC(=O)C1(C)OOC(CCCC/C=C2\CCCCC2=O)O1.
What is the InChIKey of methyl 3-methyl-5-[(5E)-5-(2-oxocyclohexylidene)pentyl]-1,2,4-trioxolane-3-carboxylate?
The InChIKey is PTOWJFXECJIACE-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H24O6/c1-16(15(18)19-2)20-14(21-22-16)11-5-3-4-8-12-9-6-7-10-13(12)17/h8,14H,3-7,9-11H2,1-2H3/b12-8+.
What are the key properties of methyl 3-methyl-5-[(5E)-5-(2-oxocyclohexylidene)pentyl]-1,2,4-trioxolane-3-carboxylate?
methyl 3-methyl-5-[(5E)-5-(2-oxocyclohexylidene)pentyl]-1,2,4-trioxolane-3-carboxylate has a molecular weight of 312.36 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-[(5E)-5-(2-oxocyclohexylidene)pentyl]-1,2,4-trioxolane-3-carboxylate is sourced from PubChem (CID 10979873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).