2-[5,5-difluoro-4-(icosoxymethoxy)-4-(trifluoromethyl)-1,3-dioxan-2-yl]propan-2-yl 2-fluoroprop-2-enoate

C32H54F6O6 — CID 59310405

IUPAC2-[5,5-difluoro-4-(icosoxymethoxy)-4-(trifluoromethyl)-1,3-dioxan-2-yl]propan-2-yl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC(C)(C)C1OCC(F)(F)C(OCOCCCCCCCCCCCCCCCCCCCC)(C(F)(F)F)O1
InChIInChI=1S/C32H54F6O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40-25-42-31(32(36,37)38)30(34,35)24-41-28(44-31)29(3,4)43-27(39)26(2)33/h28H,2,5-25H2,1,3-4H3
InChIKeyVBSOBAPSFVKRQE-UHFFFAOYSA-N
MW648.77 g/mol
LogP10.09
Rot. Bonds25

About 2-[5,5-difluoro-4-(icosoxymethoxy)-4-(trifluoromethyl)-1,3-dioxan-2-yl]propan-2-yl 2-fluoroprop-2-enoate

2-[5,5-difluoro-4-(icosoxymethoxy)-4-(trifluoromethyl)-1,3-dioxan-2-yl]propan-2-yl 2-fluoroprop-2-enoate (PubChem CID 59310405) has the molecular formula C32H54F6O6 and a molecular weight of 648.77 g/mol. Its IUPAC name is 2-[5,5-difluoro-4-(icosoxymethoxy)-4-(trifluoromethyl)-1,3-dioxan-2-yl]propan-2-yl 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name2-[5,5-difluoro-4-(icosoxymethoxy)-4-(trifluoromethyl)-1,3-dioxan-2-yl]propan-2-yl 2-fluoroprop-2-enoate
PubChem CID59310405
Molecular FormulaC32H54F6O6
Molecular Weight648.77 g/mol
Exact Mass648.38
IUPAC Name2-[5,5-difluoro-4-(icosoxymethoxy)-4-(trifluoromethyl)-1,3-dioxan-2-yl]propan-2-yl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC(C)(C)C1OCC(F)(F)C(OCOCCCCCCCCCCCCCCCCCCCC)(C(F)(F)F)O1
InChIInChI=1S/C32H54F6O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40-25-42-31(32(36,37)38)30(34,35)24-41-28(44-31)29(3,4)43-27(39)26(2)33/h28H,2,5-25H2,1,3-4H3
InChIKeyVBSOBAPSFVKRQE-UHFFFAOYSA-N
XLogP10.09
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.77
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

1-(2-methylprop-2-enoxy)dodecane
CID 156690078
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
5-pentoxypentyl 2-methylprop-2-enoate
CID 139797922
10-pentoxydecyl 2-methylprop-2-enoate
CID 139797940
2-pentadecoxyacetic acid
CID 19866534
1-hexadecoxypropan-2-one
CID 15701879
2-nonadecoxyacetic acid
CID 91373626
2-octadecoxyacetic acid
CID 4147678
2-dodecoxypropan-2-yl 2-methylprop-2-enoate
CID 139797914
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
2-methyl-N-(octadecoxymethyl)prop-2-enamide
CID 54316435

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-difluoro-4-(icosoxymethoxy)-4-(trifluoromethyl)-1,3-dioxan-2-yl]propan-2-yl 2-fluoroprop-2-enoate?
The IUPAC name of 2-[5,5-difluoro-4-(icosoxymethoxy)-4-(trifluoromethyl)-1,3-dioxan-2-yl]propan-2-yl 2-fluoroprop-2-enoate (CID 59310405) is 2-[5,5-difluoro-4-(icosoxymethoxy)-4-(trifluoromethyl)-1,3-dioxan-2-yl]propan-2-yl 2-fluoroprop-2-enoate.
What is the SMILES notation for 2-[5,5-difluoro-4-(icosoxymethoxy)-4-(trifluoromethyl)-1,3-dioxan-2-yl]propan-2-yl 2-fluoroprop-2-enoate?
The canonical SMILES for 2-[5,5-difluoro-4-(icosoxymethoxy)-4-(trifluoromethyl)-1,3-dioxan-2-yl]propan-2-yl 2-fluoroprop-2-enoate is C=C(F)C(=O)OC(C)(C)C1OCC(F)(F)C(OCOCCCCCCCCCCCCCCCCCCCC)(C(F)(F)F)O1.
What is the InChIKey of 2-[5,5-difluoro-4-(icosoxymethoxy)-4-(trifluoromethyl)-1,3-dioxan-2-yl]propan-2-yl 2-fluoroprop-2-enoate?
The InChIKey is VBSOBAPSFVKRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54F6O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40-25-42-31(32(36,37)38)30(34,35)24-41-28(44-31)29(3,4)43-27(39)26(2)33/h28H,2,5-25H2,1,3-4H3.
What are the key properties of 2-[5,5-difluoro-4-(icosoxymethoxy)-4-(trifluoromethyl)-1,3-dioxan-2-yl]propan-2-yl 2-fluoroprop-2-enoate?
2-[5,5-difluoro-4-(icosoxymethoxy)-4-(trifluoromethyl)-1,3-dioxan-2-yl]propan-2-yl 2-fluoroprop-2-enoate has a molecular weight of 648.77 g/mol, XLogP of 10.09, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-difluoro-4-(icosoxymethoxy)-4-(trifluoromethyl)-1,3-dioxan-2-yl]propan-2-yl 2-fluoroprop-2-enoate is sourced from PubChem (CID 59310405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).