[1,2,3,4,4a,5,6,6,7,7,8,8a-dodecafluoro-4,5,8-tris(prop-2-enoyloxymethyl)-2,3-dihydronaphthalen-1-yl]methyl prop-2-enoate

C26H22F12O8 — CID 89194736

IUPAC[1,2,3,4,4a,5,6,6,7,7,8,8a-dodecafluoro-4,5,8-tris(prop-2-enoyloxymethyl)-2,3-dihydronaphthalen-1-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1(F)C(F)C(F)C(F)(COC(=O)C=C)C2(F)C(F)(COC(=O)C=C)C(F)(F)C(F)(F)C(F)(COC(=O)C=C)C12F
InChIInChI=1S/C26H22F12O8/c1-5-13(39)43-9-19(29)17(27)18(28)20(30,10-44-14(40)6-2)24(34)22(32,12-46-16(42)8-4)26(37,38)25(35,36)21(31,23(19,24)33)11-45-15(41)7-3/h5-8,17-18H,1-4,9-12H2
InChIKeyCTRPAESIAOQZFJ-UHFFFAOYSA-N
MW690.43 g/mol
LogP4.13
Rot. Bonds12

About [1,2,3,4,4a,5,6,6,7,7,8,8a-dodecafluoro-4,5,8-tris(prop-2-enoyloxymethyl)-2,3-dihydronaphthalen-1-yl]methyl prop-2-enoate

[1,2,3,4,4a,5,6,6,7,7,8,8a-dodecafluoro-4,5,8-tris(prop-2-enoyloxymethyl)-2,3-dihydronaphthalen-1-yl]methyl prop-2-enoate (PubChem CID 89194736) has the molecular formula C26H22F12O8 and a molecular weight of 690.43 g/mol. Its IUPAC name is [1,2,3,4,4a,5,6,6,7,7,8,8a-dodecafluoro-4,5,8-tris(prop-2-enoyloxymethyl)-2,3-dihydronaphthalen-1-yl]methyl prop-2-enoate.

Molecular Properties

Compound Name[1,2,3,4,4a,5,6,6,7,7,8,8a-dodecafluoro-4,5,8-tris(prop-2-enoyloxymethyl)-2,3-dihydronaphthalen-1-yl]methyl prop-2-enoate
PubChem CID89194736
Molecular FormulaC26H22F12O8
Molecular Weight690.43 g/mol
Exact Mass690.11
IUPAC Name[1,2,3,4,4a,5,6,6,7,7,8,8a-dodecafluoro-4,5,8-tris(prop-2-enoyloxymethyl)-2,3-dihydronaphthalen-1-yl]methyl prop-2-enoate
SMILESC=CC(=O)OCC1(F)C(F)C(F)C(F)(COC(=O)C=C)C2(F)C(F)(COC(=O)C=C)C(F)(F)C(F)(F)C(F)(COC(=O)C=C)C12F
InChIInChI=1S/C26H22F12O8/c1-5-13(39)43-9-19(29)17(27)18(28)20(30,10-44-14(40)6-2)24(34)22(32,12-46-16(42)8-4)26(37,38)25(35,36)21(31,23(19,24)33)11-45-15(41)7-3/h5-8,17-18H,1-4,9-12H2
InChIKeyCTRPAESIAOQZFJ-UHFFFAOYSA-N
XLogP4.13
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.43
LogP ≤ 54.13
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [1,2,3,4,4a,5,6,6,7,7,8,8a-dodecafluoro-4,5,8-tris(prop-2-enoyloxymethyl)-2,3-dihydronaphthalen-1-yl]methyl prop-2-enoate with MolForge

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Related Compounds

[2-hydroxy-1,3,3-tris(prop-2-enoyloxymethyl)cyclohexyl]methyl prop-2-enoate
CID 68606821
[bis(prop-2-enoyloxymethyl)amino]methyl prop-2-enoate
CID 58984040
[3-(prop-2-enoyloxymethyl)oxetan-3-yl]methyl prop-2-enoate
CID 172769604
2-(3,3,4-trifluorooxetan-2-yl)ethyl prop-2-enoate
CID 141251980
[4,4-difluoro-5-hydroxy-3,5-bis(trifluoromethyl)oxolan-3-yl]methyl prop-2-enoate
CID 166810414
(1-tert-butyl-2,5-dihydroxycyclopentyl)methyl prop-2-enoate
CID 141037725
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
2-chloroethyl prop-2-enoate;ruthenium
CID 90254573
2-chloroethyl prop-2-enoate
CID 16627
sodium prop-2-enoyloxymethanesulfinate
CID 88753382
(2,2-difluorooxetan-3-yl)methyl prop-2-enoate
CID 122420839
(2,3-dimethyloxetan-2-yl)methyl prop-2-enoate
CID 174904859

Frequently Asked Questions

What is the IUPAC name of [1,2,3,4,4a,5,6,6,7,7,8,8a-dodecafluoro-4,5,8-tris(prop-2-enoyloxymethyl)-2,3-dihydronaphthalen-1-yl]methyl prop-2-enoate?
The IUPAC name of [1,2,3,4,4a,5,6,6,7,7,8,8a-dodecafluoro-4,5,8-tris(prop-2-enoyloxymethyl)-2,3-dihydronaphthalen-1-yl]methyl prop-2-enoate (CID 89194736) is [1,2,3,4,4a,5,6,6,7,7,8,8a-dodecafluoro-4,5,8-tris(prop-2-enoyloxymethyl)-2,3-dihydronaphthalen-1-yl]methyl prop-2-enoate.
What is the SMILES notation for [1,2,3,4,4a,5,6,6,7,7,8,8a-dodecafluoro-4,5,8-tris(prop-2-enoyloxymethyl)-2,3-dihydronaphthalen-1-yl]methyl prop-2-enoate?
The canonical SMILES for [1,2,3,4,4a,5,6,6,7,7,8,8a-dodecafluoro-4,5,8-tris(prop-2-enoyloxymethyl)-2,3-dihydronaphthalen-1-yl]methyl prop-2-enoate is C=CC(=O)OCC1(F)C(F)C(F)C(F)(COC(=O)C=C)C2(F)C(F)(COC(=O)C=C)C(F)(F)C(F)(F)C(F)(COC(=O)C=C)C12F.
What is the InChIKey of [1,2,3,4,4a,5,6,6,7,7,8,8a-dodecafluoro-4,5,8-tris(prop-2-enoyloxymethyl)-2,3-dihydronaphthalen-1-yl]methyl prop-2-enoate?
The InChIKey is CTRPAESIAOQZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F12O8/c1-5-13(39)43-9-19(29)17(27)18(28)20(30,10-44-14(40)6-2)24(34)22(32,12-46-16(42)8-4)26(37,38)25(35,36)21(31,23(19,24)33)11-45-15(41)7-3/h5-8,17-18H,1-4,9-12H2.
What are the key properties of [1,2,3,4,4a,5,6,6,7,7,8,8a-dodecafluoro-4,5,8-tris(prop-2-enoyloxymethyl)-2,3-dihydronaphthalen-1-yl]methyl prop-2-enoate?
[1,2,3,4,4a,5,6,6,7,7,8,8a-dodecafluoro-4,5,8-tris(prop-2-enoyloxymethyl)-2,3-dihydronaphthalen-1-yl]methyl prop-2-enoate has a molecular weight of 690.43 g/mol, XLogP of 4.13, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2,3,4,4a,5,6,6,7,7,8,8a-dodecafluoro-4,5,8-tris(prop-2-enoyloxymethyl)-2,3-dihydronaphthalen-1-yl]methyl prop-2-enoate is sourced from PubChem (CID 89194736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).