[2-(acetyloxymethyl)-2-(3,3-difluoroprop-2-enoyloxymethyl)butyl] 3,3-difluoroprop-2-enoate

C14H16F4O6 — CID 59236824

IUPAC[2-(acetyloxymethyl)-2-(3,3-difluoroprop-2-enoyloxymethyl)butyl] 3,3-difluoroprop-2-enoate
SMILESCCC(COC(C)=O)(COC(=O)C=C(F)F)COC(=O)C=C(F)F
InChIInChI=1S/C14H16F4O6/c1-3-14(6-22-9(2)19,7-23-12(20)4-10(15)16)8-24-13(21)5-11(17)18/h4-5H,3,6-8H2,1-2H3
InChIKeyNJEZFFKLDIJWNC-UHFFFAOYSA-N
MW356.27 g/mol
LogP2.59
Rot. Bonds9

About [2-(acetyloxymethyl)-2-(3,3-difluoroprop-2-enoyloxymethyl)butyl] 3,3-difluoroprop-2-enoate

[2-(acetyloxymethyl)-2-(3,3-difluoroprop-2-enoyloxymethyl)butyl] 3,3-difluoroprop-2-enoate (PubChem CID 59236824) has the molecular formula C14H16F4O6 and a molecular weight of 356.27 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-2-(3,3-difluoroprop-2-enoyloxymethyl)butyl] 3,3-difluoroprop-2-enoate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-2-(3,3-difluoroprop-2-enoyloxymethyl)butyl] 3,3-difluoroprop-2-enoate
PubChem CID59236824
Molecular FormulaC14H16F4O6
Molecular Weight356.27 g/mol
Exact Mass356.09
IUPAC Name[2-(acetyloxymethyl)-2-(3,3-difluoroprop-2-enoyloxymethyl)butyl] 3,3-difluoroprop-2-enoate
SMILESCCC(COC(C)=O)(COC(=O)C=C(F)F)COC(=O)C=C(F)F
InChIInChI=1S/C14H16F4O6/c1-3-14(6-22-9(2)19,7-23-12(20)4-10(15)16)8-24-13(21)5-11(17)18/h4-5H,3,6-8H2,1-2H3
InChIKeyNJEZFFKLDIJWNC-UHFFFAOYSA-N
XLogP2.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[(Z)-3-aminobut-2-enoyl]oxy-2,2-bis[[(Z)-3-aminobut-2-enoyl]oxymethyl]propyl] (Z)-3-aminobut-2-enoate
CID 87744748
2,2-difluorobutyl acetate
CID 58275605
(2-methyl-2-tellanylbutyl) acetate
CID 175046736
[2,2-bis(3,3-difluoroprop-2-enoyloxymethyl)-3-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxypropyl] 3,3-difluoroprop-2-enoate
CID 59236827
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
[2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate
CID 59676553
[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate
CID 20870650
2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate
CID 91694798
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
CID 22964769
[2-(acetyloxymethyl)-2-(ethenoxymethyl)butyl] 3-sulfanylpropanoate
CID 123717356
[2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane
CID 157184642
2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91697752

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-2-(3,3-difluoroprop-2-enoyloxymethyl)butyl] 3,3-difluoroprop-2-enoate?
The IUPAC name of [2-(acetyloxymethyl)-2-(3,3-difluoroprop-2-enoyloxymethyl)butyl] 3,3-difluoroprop-2-enoate (CID 59236824) is [2-(acetyloxymethyl)-2-(3,3-difluoroprop-2-enoyloxymethyl)butyl] 3,3-difluoroprop-2-enoate.
What is the SMILES notation for [2-(acetyloxymethyl)-2-(3,3-difluoroprop-2-enoyloxymethyl)butyl] 3,3-difluoroprop-2-enoate?
The canonical SMILES for [2-(acetyloxymethyl)-2-(3,3-difluoroprop-2-enoyloxymethyl)butyl] 3,3-difluoroprop-2-enoate is CCC(COC(C)=O)(COC(=O)C=C(F)F)COC(=O)C=C(F)F.
What is the InChIKey of [2-(acetyloxymethyl)-2-(3,3-difluoroprop-2-enoyloxymethyl)butyl] 3,3-difluoroprop-2-enoate?
The InChIKey is NJEZFFKLDIJWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O6/c1-3-14(6-22-9(2)19,7-23-12(20)4-10(15)16)8-24-13(21)5-11(17)18/h4-5H,3,6-8H2,1-2H3.
What are the key properties of [2-(acetyloxymethyl)-2-(3,3-difluoroprop-2-enoyloxymethyl)butyl] 3,3-difluoroprop-2-enoate?
[2-(acetyloxymethyl)-2-(3,3-difluoroprop-2-enoyloxymethyl)butyl] 3,3-difluoroprop-2-enoate has a molecular weight of 356.27 g/mol, XLogP of 2.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-2-(3,3-difluoroprop-2-enoyloxymethyl)butyl] 3,3-difluoroprop-2-enoate is sourced from PubChem (CID 59236824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).