methyl 5-heptyl-3-phenyl-1,2,4-trioxolane-3-carboxylate

C17H24O5 — CID 15710234

IUPACmethyl 5-heptyl-3-phenyl-1,2,4-trioxolane-3-carboxylate
SMILESCCCCCCCC1OOC(C(=O)OC)(c2ccccc2)O1
InChIInChI=1S/C17H24O5/c1-3-4-5-6-10-13-15-20-17(22-21-15,16(18)19-2)14-11-8-7-9-12-14/h7-9,11-12,15H,3-6,10,13H2,1-2H3
InChIKeyCNOGOIXDRLFLKW-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.68
Rot. Bonds8

About methyl 5-heptyl-3-phenyl-1,2,4-trioxolane-3-carboxylate

methyl 5-heptyl-3-phenyl-1,2,4-trioxolane-3-carboxylate (PubChem CID 15710234) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is methyl 5-heptyl-3-phenyl-1,2,4-trioxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-heptyl-3-phenyl-1,2,4-trioxolane-3-carboxylate
PubChem CID15710234
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Namemethyl 5-heptyl-3-phenyl-1,2,4-trioxolane-3-carboxylate
SMILESCCCCCCCC1OOC(C(=O)OC)(c2ccccc2)O1
InChIInChI=1S/C17H24O5/c1-3-4-5-6-10-13-15-20-17(22-21-15,16(18)19-2)14-11-8-7-9-12-14/h7-9,11-12,15H,3-6,10,13H2,1-2H3
InChIKeyCNOGOIXDRLFLKW-UHFFFAOYSA-N
XLogP3.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-methyl (1S,2R)-2-butoxy-1-phenylcyclopropane-1-carboxylate
CID 15482916
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dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate
CID 14992896
methyl 8-[(3S,5S)-5-octyl-1,2,4-trioxolan-3-yl]octanoate
CID 101103058
3-hexyl-1-phenylcyclobutan-1-ol
CID 10585684
5-benzyl-6-heptyl-3,3-diphenyl-1,2,4,5-trioxazinane
CID 15744400
trans-dimethyl (2R,3S)-2,3-dimethyl-2-phenylcyclopropane-1,1-dicarboxylate
CID 134966090
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
methyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate
CID 14984831
2-hydroxy-3-nonyloxirane-2-carboxylic acid
CID 141294502
2-pentadecyl-1-phenylcyclobutan-1-ol
CID 66721936
dioctyl 1,3-benzodioxole-2,2-dicarboxylate
CID 139836518

Frequently Asked Questions

What is the IUPAC name of methyl 5-heptyl-3-phenyl-1,2,4-trioxolane-3-carboxylate?
The IUPAC name of methyl 5-heptyl-3-phenyl-1,2,4-trioxolane-3-carboxylate (CID 15710234) is methyl 5-heptyl-3-phenyl-1,2,4-trioxolane-3-carboxylate.
What is the SMILES notation for methyl 5-heptyl-3-phenyl-1,2,4-trioxolane-3-carboxylate?
The canonical SMILES for methyl 5-heptyl-3-phenyl-1,2,4-trioxolane-3-carboxylate is CCCCCCCC1OOC(C(=O)OC)(c2ccccc2)O1.
What is the InChIKey of methyl 5-heptyl-3-phenyl-1,2,4-trioxolane-3-carboxylate?
The InChIKey is CNOGOIXDRLFLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-3-4-5-6-10-13-15-20-17(22-21-15,16(18)19-2)14-11-8-7-9-12-14/h7-9,11-12,15H,3-6,10,13H2,1-2H3.
What are the key properties of methyl 5-heptyl-3-phenyl-1,2,4-trioxolane-3-carboxylate?
methyl 5-heptyl-3-phenyl-1,2,4-trioxolane-3-carboxylate has a molecular weight of 308.37 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-heptyl-3-phenyl-1,2,4-trioxolane-3-carboxylate is sourced from PubChem (CID 15710234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).