[6-methoxy-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexyl] 2-methylprop-2-enoate

C19H16F12O11 — CID 87924974

IUPAC[6-methoxy-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC)OC(=O)C(F)(F)F
InChIInChI=1S/C19H16F12O11/c1-6(2)10(32)38-5-4-7(39-12(33)16(20,21)22)8(40-13(34)17(23,24)25)9(41-14(35)18(26,27)28)11(37-3)42-15(36)19(29,30)31/h7-9,11H,1,4-5H2,2-3H3
InChIKeyAXSYPTCMXPRRGT-UHFFFAOYSA-N
MW648.30 g/mol
LogP3.00
Rot. Bonds12

About [6-methoxy-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexyl] 2-methylprop-2-enoate

[6-methoxy-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexyl] 2-methylprop-2-enoate (PubChem CID 87924974) has the molecular formula C19H16F12O11 and a molecular weight of 648.30 g/mol. Its IUPAC name is [6-methoxy-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[6-methoxy-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexyl] 2-methylprop-2-enoate
PubChem CID87924974
Molecular FormulaC19H16F12O11
Molecular Weight648.30 g/mol
Exact Mass648.05
IUPAC Name[6-methoxy-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC)OC(=O)C(F)(F)F
InChIInChI=1S/C19H16F12O11/c1-6(2)10(32)38-5-4-7(39-12(33)16(20,21)22)8(40-13(34)17(23,24)25)9(41-14(35)18(26,27)28)11(37-3)42-15(36)19(29,30)31/h7-9,11H,1,4-5H2,2-3H3
InChIKeyAXSYPTCMXPRRGT-UHFFFAOYSA-N
XLogP3.00
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-methoxy-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexyl] 2-methylprop-2-enoate?
The IUPAC name of [6-methoxy-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexyl] 2-methylprop-2-enoate (CID 87924974) is [6-methoxy-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [6-methoxy-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexyl] 2-methylprop-2-enoate?
The canonical SMILES for [6-methoxy-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC)OC(=O)C(F)(F)F.
What is the InChIKey of [6-methoxy-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexyl] 2-methylprop-2-enoate?
The InChIKey is AXSYPTCMXPRRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F12O11/c1-6(2)10(32)38-5-4-7(39-12(33)16(20,21)22)8(40-13(34)17(23,24)25)9(41-14(35)18(26,27)28)11(37-3)42-15(36)19(29,30)31/h7-9,11H,1,4-5H2,2-3H3.
What are the key properties of [6-methoxy-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexyl] 2-methylprop-2-enoate?
[6-methoxy-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexyl] 2-methylprop-2-enoate has a molecular weight of 648.30 g/mol, XLogP of 3.00, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-3,4,5,6-tetrakis[(2,2,2-trifluoroacetyl)oxy]hexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87924974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).