methane;6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[4-[(E)-3-oxo-3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate

C52H57F13O10 — CID 159259958

About methane;6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[4-[(E)-3-oxo-3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate

methane;6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[4-[(E)-3-oxo-3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 159259958) has the molecular formula C52H57F13O10 and a molecular weight of 1088.99 g/mol. Its IUPAC name is methane;6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[4-[(E)-3-oxo-3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: methane;6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[4-[(E)-3-oxo-3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
• PubChem CID: 159259958
• Molecular Formula: C52H57F13O10
• Molecular Weight: 1088.99 g/mol
• Exact Mass: 1088.37
• IUPAC Name: methane;6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[4-[(E)-3-oxo-3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate
• SMILES: C.C=C(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)OC)cc1.C=C(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C31H27F13O5.C20H26O5.CH4/c1-19(2)25(46)48-18-6-4-3-5-17-47-22-12-7-20(8-13-22)9-16-24(45)49-23-14-10-21(11-15-23)26(32,33)27(34,35)28(36,37)29(38,39)30(40,41)31(42,43)44;1-16(2)20(22)25-15-7-5-4-6-14-24-18-11-8-17(9-12-18)10-13-19(21)23-3;/h7-16H,1,3-6,17-18H2,2H3;8-13H,1,4-7,14-15H2,2-3H3;1H4/b16-9+;13-10+
• InChIKey: KWJMVGVOIRDGNU-WCBJLWRCSA-N
• XLogP: 14.13
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1088.99
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[4-[(E)-3-oxo-3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate?

The IUPAC name of methane;6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[4-[(E)-3-oxo-3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate (CID 159259958) is methane;6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[4-[(E)-3-oxo-3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate.

What is the SMILES notation for methane;6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[4-[(E)-3-oxo-3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate?

The canonical SMILES for methane;6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[4-[(E)-3-oxo-3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate is C.C=C(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)OC)cc1.C=C(C)C(=O)OCCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.

What is the InChIKey of methane;6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[4-[(E)-3-oxo-3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate?

The InChIKey is KWJMVGVOIRDGNU-WCBJLWRCSA-N. The full InChI is InChI=1S/C31H27F13O5.C20H26O5.CH4/c1-19(2)25(46)48-18-6-4-3-5-17-47-22-12-7-20(8-13-22)9-16-24(45)49-23-14-10-21(11-15-23)26(32,33)27(34,35)28(36,37)29(38,39)30(40,41)31(42,43)44;1-16(2)20(22)25-15-7-5-4-6-14-24-18-11-8-17(9-12-18)10-13-19(21)23-3;/h7-16H,1,3-6,17-18H2,2H3;8-13H,1,4-7,14-15H2,2-3H3;1H4/b16-9+;13-10+;.

What are the key properties of methane;6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[4-[(E)-3-oxo-3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate?

methane;6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[4-[(E)-3-oxo-3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 1088.99 g/mol, XLogP of 14.13, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methane;6-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate;6-[4-[(E)-3-oxo-3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]prop-1-enyl]phenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 159259958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).