6-O-tert-butyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate

C27H35F17O4 — CID 58325551

IUPAC6-O-tert-butyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate
SMILESCCC(C)(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)CC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H35F17O4/c1-10-19(9,18(7,8)13-17(5,6)14(45)48-16(2,3)4)15(46)47-12-11-20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44/h10-13H2,1-9H3
InChIKeyXMZGPEFQQMQZEI-UHFFFAOYSA-N
MW746.54 g/mol
LogP10.13
Rot. Bonds15

About 6-O-tert-butyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate

6-O-tert-butyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate (PubChem CID 58325551) has the molecular formula C27H35F17O4 and a molecular weight of 746.54 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate
PubChem CID58325551
Molecular FormulaC27H35F17O4
Molecular Weight746.54 g/mol
Exact Mass746.23
IUPAC Name6-O-tert-butyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate
SMILESCCC(C)(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)CC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C27H35F17O4/c1-10-19(9,18(7,8)13-17(5,6)14(45)48-16(2,3)4)15(46)47-12-11-20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44/h10-13H2,1-9H3
InChIKeyXMZGPEFQQMQZEI-UHFFFAOYSA-N
XLogP10.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.54
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 6-O-tert-butyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate with MolForge

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Related Compounds

3-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoro-heptyloxycarbonyl-methyl)-2,2-dimethyl-cyclobutanecarboxylic acid 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-heptyl ester
CID 101326063
(13R)-7,7,10,10-tetrafluoro-13-methyl-oxacyclotetradecan-2-one
CID 139192331
5,9,13-Trimethyltetradecanoic acid2,2,2-trifluoroethyl ester
CID 91692898
4,8,12-Trimethyltridecanoic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester
CID 91693102
2,6,10,14-Tetramethylpentadecanoic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester
CID 91693683
Diethyl 2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)propanedioate
CID 15533905
Butyl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl)cyclohexane-1-carboxylate
CID 19776001
Butyl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)cyclohexane-1-carboxylate
CID 19776018
Pentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl)cyclohexane-1-carboxylate
CID 19776021
Pentan-2-yl 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecyl)cyclohexane-1-carboxylate
CID 19776026
Pentan-2-yl 1-(2,2,3,3,4,4,5,5-octafluoropentyl)cyclohexane-1-carboxylate
CID 19776029
Butyl 1-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl)cyclohexane-1-carboxylate
CID 19776033

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate?
The IUPAC name of 6-O-tert-butyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate (CID 58325551) is 6-O-tert-butyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate is CCC(C)(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)CC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of 6-O-tert-butyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate?
The InChIKey is XMZGPEFQQMQZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F17O4/c1-10-19(9,18(7,8)13-17(5,6)14(45)48-16(2,3)4)15(46)47-12-11-20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44/h10-13H2,1-9H3.
What are the key properties of 6-O-tert-butyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate?
6-O-tert-butyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate has a molecular weight of 746.54 g/mol, XLogP of 10.13, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-ethyl-2,3,3,5,5-pentamethylhexanedioate is sourced from PubChem (CID 58325551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).