4-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate

C25H37F9O6 — CID 89468025

IUPAC4-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate
SMILESCCC(C)(C)CC(C(=O)OCCOC(=O)CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C25H37F9O6/c1-7-20(3,4)15-16(21(5,6)8-2)19(37)40-14-13-39-18(36)10-9-17(35)38-12-11-22(26,27)23(28,29)24(30,31)25(32,33)34/h16H,7-15H2,1-6H3
InChIKeyPXMGRBURMDNTBZ-UHFFFAOYSA-N
MW604.55 g/mol
LogP7.13
Rot. Bonds17

About 4-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate

4-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate (PubChem CID 89468025) has the molecular formula C25H37F9O6 and a molecular weight of 604.55 g/mol. Its IUPAC name is 4-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate.

Molecular Properties

Compound Name4-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate
PubChem CID89468025
Molecular FormulaC25H37F9O6
Molecular Weight604.55 g/mol
Exact Mass604.24
IUPAC Name4-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate
SMILESCCC(C)(C)CC(C(=O)OCCOC(=O)CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)CC
InChIInChI=1S/C25H37F9O6/c1-7-20(3,4)15-16(21(5,6)8-2)19(37)40-14-13-39-18(36)10-9-17(35)38-12-11-22(26,27)23(28,29)24(30,31)25(32,33)34/h16H,7-15H2,1-6H3
InChIKeyPXMGRBURMDNTBZ-UHFFFAOYSA-N
XLogP7.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.55
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate with MolForge

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Related Compounds

1-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) butanedioate
CID 89468015
[3,4,4,4-tetrafluoro-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)butyl] 4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 89025505
3-O-[[3,3-dimethyl-2-(2-methylpropyl)pentanoyl]oxymethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) propanedioate
CID 90191139
bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate
CID 86219112
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate
CID 20727687
1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 3-O-[[2,4,4-trimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxymethyl] propanedioate
CID 89467626
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-bromo-2-methylbutanoate
CID 88547820
3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate
CID 99769637
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
[3-[[1,4-bis(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]-trimethylazanium
CID 21057590
2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-trimethylazanium
CID 91329269

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate?
The IUPAC name of 4-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate (CID 89468025) is 4-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate.
What is the SMILES notation for 4-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate?
The canonical SMILES for 4-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate is CCC(C)(C)CC(C(=O)OCCOC(=O)CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)(C)CC.
What is the InChIKey of 4-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate?
The InChIKey is PXMGRBURMDNTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F9O6/c1-7-20(3,4)15-16(21(5,6)8-2)19(37)40-14-13-39-18(36)10-9-17(35)38-12-11-22(26,27)23(28,29)24(30,31)25(32,33)34/h16H,7-15H2,1-6H3.
What are the key properties of 4-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate?
4-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate has a molecular weight of 604.55 g/mol, XLogP of 7.13, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[4,4-dimethyl-2-(2-methylbutan-2-yl)hexanoyl]oxyethyl] 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate is sourced from PubChem (CID 89468025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).