methyl 7-[(1R,2S,3R)-5-ethenylperoxy-2-formyl-3-methylcyclopentyl]heptanoate

C17H28O5 — CID 88839224

IUPACmethyl 7-[(1R,2S,3R)-5-ethenylperoxy-2-formyl-3-methylcyclopentyl]heptanoate
SMILESC=COOC1C[C@@H](C)[C@H](C=O)[C@H]1CCCCCCC(=O)OC
InChIInChI=1S/C17H28O5/c1-4-21-22-16-11-13(2)15(12-18)14(16)9-7-5-6-8-10-17(19)20-3/h4,12-16H,1,5-11H2,2-3H3/t13-,14-,15+,16?/m1/s1
InChIKeyHIGVIOHZQTXJSQ-JZWPEALZSA-N
MW312.41 g/mol
LogP3.43
Rot. Bonds11

About methyl 7-[(1R,2S,3R)-5-ethenylperoxy-2-formyl-3-methylcyclopentyl]heptanoate

methyl 7-[(1R,2S,3R)-5-ethenylperoxy-2-formyl-3-methylcyclopentyl]heptanoate (PubChem CID 88839224) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 7-[(1R,2S,3R)-5-ethenylperoxy-2-formyl-3-methylcyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,3R)-5-ethenylperoxy-2-formyl-3-methylcyclopentyl]heptanoate
PubChem CID88839224
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Namemethyl 7-[(1R,2S,3R)-5-ethenylperoxy-2-formyl-3-methylcyclopentyl]heptanoate
SMILESC=COOC1C[C@@H](C)[C@H](C=O)[C@H]1CCCCCCC(=O)OC
InChIInChI=1S/C17H28O5/c1-4-21-22-16-11-13(2)15(12-18)14(16)9-7-5-6-8-10-17(19)20-3/h4,12-16H,1,5-11H2,2-3H3/t13-,14-,15+,16?/m1/s1
InChIKeyHIGVIOHZQTXJSQ-JZWPEALZSA-N
XLogP3.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl 7-[(1R,2S,3R)-5-ethenylperoxy-2-formyl-3-methylcyclopentyl]heptanoate with MolForge

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Related Compounds

methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11729034
methyl 7-[(2R,5S)-5-acetyloxy-2-formyl-3-(phenoxycarbonylamino)cyclopentyl]heptanoate
CID 88552950
methyl 7-[(2R,3R,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate
CID 59071370
methyl 5-(2,3,4,5-tetramethylcyclopentyl)pentanoate
CID 59909521
methyl 7-[(1R,2R,5S)-5-acetyloxy-2-formyl-3-(phenylmethoxycarbonylamino)cyclopentyl]heptanoate
CID 89245744
actinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate
CID 59071395
methyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate
CID 21319559
methyl 8-[(3aS,4R,5S,7aS)-5-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]octanoate
CID 12982911
dimethyl dotriacontanedioate
CID 14325565
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
methyl 7-[(1S,2S,3S)-2-formyl-5-oxo-3-(2-oxopropanoyloxy)cyclopentyl]heptanoate
CID 88825250

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,3R)-5-ethenylperoxy-2-formyl-3-methylcyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,3R)-5-ethenylperoxy-2-formyl-3-methylcyclopentyl]heptanoate (CID 88839224) is methyl 7-[(1R,2S,3R)-5-ethenylperoxy-2-formyl-3-methylcyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,3R)-5-ethenylperoxy-2-formyl-3-methylcyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,3R)-5-ethenylperoxy-2-formyl-3-methylcyclopentyl]heptanoate is C=COOC1C[C@@H](C)[C@H](C=O)[C@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2S,3R)-5-ethenylperoxy-2-formyl-3-methylcyclopentyl]heptanoate?
The InChIKey is HIGVIOHZQTXJSQ-JZWPEALZSA-N. The full InChI is InChI=1S/C17H28O5/c1-4-21-22-16-11-13(2)15(12-18)14(16)9-7-5-6-8-10-17(19)20-3/h4,12-16H,1,5-11H2,2-3H3/t13-,14-,15+,16?/m1/s1.
What are the key properties of methyl 7-[(1R,2S,3R)-5-ethenylperoxy-2-formyl-3-methylcyclopentyl]heptanoate?
methyl 7-[(1R,2S,3R)-5-ethenylperoxy-2-formyl-3-methylcyclopentyl]heptanoate has a molecular weight of 312.41 g/mol, XLogP of 3.43, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,3R)-5-ethenylperoxy-2-formyl-3-methylcyclopentyl]heptanoate is sourced from PubChem (CID 88839224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).