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methyl 7-[5-chloro-2-(4,4-dimethyl-3-oxooct-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (HCID 178443758)|Huagongshe
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Compound
methyl 7-[5-chloro-2-(4,4-dimethyl-3-oxooct-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
HCID
178443758
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Reactions
Basic information
Names & identifiers
Properties
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Basic information
Standard SMILES
CCCCC(C)(C)C(=O)C=CC1C(OC2CCCCO2)CC(Cl)C1CC=CCCCC(=O)OC
InChIKey
YEDGQHKLIJRUTG-UHFFFAOYSA-N
Molecular formula
C28H45ClO5
Average molar mass
497.1 g/mol
Monoisotopic mass
496.2955522
Names & identifiers
IUPAC
methyl 7-[5-chloro-2-(4,4-dimethyl-3-oxooct-1-enyl)-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
Database identifiers
PubChem CID
76634457
Properties
Computed structural properties
XLogP
6.5
Topological polar surface area
61.8 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
15
Heavy atoms
34
Formal charge
0
Complexity
686
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As solvent
HRID
805580
As product
Test data from https://doi.org/10.1039/C8SC04228D
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