[2-(hex-5-enoyloxymethyl)-2-methyl-3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl] hex-5-enoate

C23H25F5O6 — CID 132538961

IUPAC[2-(hex-5-enoyloxymethyl)-2-methyl-3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl] hex-5-enoate
SMILESC=CCCCC(=O)OCC(C)(COC(=O)CCCC=C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H25F5O6/c1-4-6-8-10-14(29)32-12-23(3,13-33-15(30)11-9-7-5-2)22(31)34-21-19(27)17(25)16(24)18(26)20(21)28/h4-5H,1-2,6-13H2,3H3
InChIKeyDEBKQDVZGQOMCK-UHFFFAOYSA-N
MW492.44 g/mol
LogP5.09
Rot. Bonds14

About [2-(hex-5-enoyloxymethyl)-2-methyl-3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl] hex-5-enoate

[2-(hex-5-enoyloxymethyl)-2-methyl-3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl] hex-5-enoate (PubChem CID 132538961) has the molecular formula C23H25F5O6 and a molecular weight of 492.44 g/mol. Its IUPAC name is [2-(hex-5-enoyloxymethyl)-2-methyl-3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl] hex-5-enoate.

Molecular Properties

Compound Name[2-(hex-5-enoyloxymethyl)-2-methyl-3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl] hex-5-enoate
PubChem CID132538961
Molecular FormulaC23H25F5O6
Molecular Weight492.44 g/mol
Exact Mass492.16
IUPAC Name[2-(hex-5-enoyloxymethyl)-2-methyl-3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl] hex-5-enoate
SMILESC=CCCCC(=O)OCC(C)(COC(=O)CCCC=C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H25F5O6/c1-4-6-8-10-14(29)32-12-23(3,13-33-15(30)11-9-7-5-2)22(31)34-21-19(27)17(25)16(24)18(26)20(21)28/h4-5H,1-2,6-13H2,3H3
InChIKeyDEBKQDVZGQOMCK-UHFFFAOYSA-N
XLogP5.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-3-[2-methyl-2-[[2-methyl-3-[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxy-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]propanoyl]oxymethyl]-3-oxo-3-prop-2-ynoxypropoxy]-2-[[2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoyl]oxymethyl]-3-oxopropyl] 2-methyl-3-pent-4-enoyloxy-2-(pent-4-enoyloxymethyl)propanoate
CID 132526400
[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pent-4-enoyloxyphenyl)phenyl] pent-4-enoate
CID 101178832
bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956
ethyl hept-6-enoate
CID 560341
2,2-dimethylhex-5-enyl 2-iodoacetate
CID 89391673
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 5-O-(2,3,4,5,6-pentafluorophenyl) pentanedioate
CID 91742849
but-3-enyl hept-6-enoate
CID 86101121
2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043
bis(pent-4-enyl) decanedioate
CID 91694638
pent-4-enyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate
CID 146636468
1-O-[4-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butanoyl]oxybut-2-enyl] 4-O-(2,3,4,5,6-pentafluorophenyl) butanedioate
CID 123677913
1-O-ethyl 5-O-pent-4-enyl pentanedioate
CID 91718034

Frequently Asked Questions

What is the IUPAC name of [2-(hex-5-enoyloxymethyl)-2-methyl-3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl] hex-5-enoate?
The IUPAC name of [2-(hex-5-enoyloxymethyl)-2-methyl-3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl] hex-5-enoate (CID 132538961) is [2-(hex-5-enoyloxymethyl)-2-methyl-3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl] hex-5-enoate.
What is the SMILES notation for [2-(hex-5-enoyloxymethyl)-2-methyl-3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl] hex-5-enoate?
The canonical SMILES for [2-(hex-5-enoyloxymethyl)-2-methyl-3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl] hex-5-enoate is C=CCCCC(=O)OCC(C)(COC(=O)CCCC=C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [2-(hex-5-enoyloxymethyl)-2-methyl-3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl] hex-5-enoate?
The InChIKey is DEBKQDVZGQOMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5O6/c1-4-6-8-10-14(29)32-12-23(3,13-33-15(30)11-9-7-5-2)22(31)34-21-19(27)17(25)16(24)18(26)20(21)28/h4-5H,1-2,6-13H2,3H3.
What are the key properties of [2-(hex-5-enoyloxymethyl)-2-methyl-3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl] hex-5-enoate?
[2-(hex-5-enoyloxymethyl)-2-methyl-3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl] hex-5-enoate has a molecular weight of 492.44 g/mol, XLogP of 5.09, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hex-5-enoyloxymethyl)-2-methyl-3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propyl] hex-5-enoate is sourced from PubChem (CID 132538961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).