bis(2-acetyloxy-4,4,4-trifluorobutyl) (Z)-but-2-enedioate

C16H18F6O8 — CID 102118591

IUPACbis(2-acetyloxy-4,4,4-trifluorobutyl) (Z)-but-2-enedioate
SMILESCC(=O)OC(COC(=O)/C=C\C(=O)OCC(CC(F)(F)F)OC(C)=O)CC(F)(F)F
InChIInChI=1S/C16H18F6O8/c1-9(23)29-11(5-15(17,18)19)7-27-13(25)3-4-14(26)28-8-12(30-10(2)24)6-16(20,21)22/h3-4,11-12H,5-8H2,1-2H3/b4-3-
InChIKeyKZEJMOXPFITNFV-ARJAWSKDSA-N
MW452.30 g/mol
LogP2.40
Rot. Bonds10

About bis(2-acetyloxy-4,4,4-trifluorobutyl) (Z)-but-2-enedioate

bis(2-acetyloxy-4,4,4-trifluorobutyl) (Z)-but-2-enedioate (PubChem CID 102118591) has the molecular formula C16H18F6O8 and a molecular weight of 452.30 g/mol. Its IUPAC name is bis(2-acetyloxy-4,4,4-trifluorobutyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-acetyloxy-4,4,4-trifluorobutyl) (Z)-but-2-enedioate
PubChem CID102118591
Molecular FormulaC16H18F6O8
Molecular Weight452.30 g/mol
Exact Mass452.09
IUPAC Namebis(2-acetyloxy-4,4,4-trifluorobutyl) (Z)-but-2-enedioate
SMILESCC(=O)OC(COC(=O)/C=C\C(=O)OCC(CC(F)(F)F)OC(C)=O)CC(F)(F)F
InChIInChI=1S/C16H18F6O8/c1-9(23)29-11(5-15(17,18)19)7-27-13(25)3-4-14(26)28-8-12(30-10(2)24)6-16(20,21)22/h3-4,11-12H,5-8H2,1-2H3/b4-3-
InChIKeyKZEJMOXPFITNFV-ARJAWSKDSA-N
XLogP2.40
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[2-acetyloxy-3-[(E)-3-phenylprop-2-enoyl]oxypropyl] (E)-3-phenylprop-2-enoate
CID 71619029
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
CID 5462778
bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-nonacosafluoro-2-hydroxyheptadecyl) (Z)-but-2-enedioate
CID 102118584
bis(1,1,1-trifluoropentan-3-yl) carbonate
CID 87132428
(4,4,5-trifluoro-2-prop-2-enoyloxypentyl) prop-2-enoate
CID 89335761
(Z)-4-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]-4-oxobut-2-enoic acid
CID 87307378
(1-chloro-4,4,5,5,6,6,7,7,7-nonafluoroheptan-2-yl) acetate
CID 133065141
[2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 71439405
[(2R)-2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162851042
1,1,1,5,5,5-hexafluoropentan-3-yl carbonate
CID 154064218

Frequently Asked Questions

What is the IUPAC name of bis(2-acetyloxy-4,4,4-trifluorobutyl) (Z)-but-2-enedioate?
The IUPAC name of bis(2-acetyloxy-4,4,4-trifluorobutyl) (Z)-but-2-enedioate (CID 102118591) is bis(2-acetyloxy-4,4,4-trifluorobutyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(2-acetyloxy-4,4,4-trifluorobutyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(2-acetyloxy-4,4,4-trifluorobutyl) (Z)-but-2-enedioate is CC(=O)OC(COC(=O)/C=C\C(=O)OCC(CC(F)(F)F)OC(C)=O)CC(F)(F)F.
What is the InChIKey of bis(2-acetyloxy-4,4,4-trifluorobutyl) (Z)-but-2-enedioate?
The InChIKey is KZEJMOXPFITNFV-ARJAWSKDSA-N. The full InChI is InChI=1S/C16H18F6O8/c1-9(23)29-11(5-15(17,18)19)7-27-13(25)3-4-14(26)28-8-12(30-10(2)24)6-16(20,21)22/h3-4,11-12H,5-8H2,1-2H3/b4-3-.
What are the key properties of bis(2-acetyloxy-4,4,4-trifluorobutyl) (Z)-but-2-enedioate?
bis(2-acetyloxy-4,4,4-trifluorobutyl) (Z)-but-2-enedioate has a molecular weight of 452.30 g/mol, XLogP of 2.40, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-acetyloxy-4,4,4-trifluorobutyl) (Z)-but-2-enedioate is sourced from PubChem (CID 102118591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).