3-O-butyl 1-O,7-O-bis(2-methoxyethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-methylnonane-1,3,5,7-tetracarboxylate

C29H44F8O10 — CID 90444859

IUPAC3-O-butyl 1-O,7-O-bis(2-methoxyethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-methylnonane-1,3,5,7-tetracarboxylate
SMILESCCCCOC(=O)C(CC(C)C(=O)OCCOC)CC(CC(CC)C(=O)OCCOC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C29H44F8O10/c1-6-8-9-44-24(40)20(14-18(3)22(38)45-12-10-42-4)16-21(15-19(7-2)23(39)46-13-11-43-5)25(41)47-17-27(32,33)29(36,37)28(34,35)26(30)31/h18-21,26H,6-17H2,1-5H3
InChIKeyUSRDWMFWXIANLX-UHFFFAOYSA-N
MW704.64 g/mol
LogP5.49
Rot. Bonds25

About 3-O-butyl 1-O,7-O-bis(2-methoxyethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-methylnonane-1,3,5,7-tetracarboxylate

3-O-butyl 1-O,7-O-bis(2-methoxyethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-methylnonane-1,3,5,7-tetracarboxylate (PubChem CID 90444859) has the molecular formula C29H44F8O10 and a molecular weight of 704.64 g/mol. Its IUPAC name is 3-O-butyl 1-O,7-O-bis(2-methoxyethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-methylnonane-1,3,5,7-tetracarboxylate.

Molecular Properties

Compound Name3-O-butyl 1-O,7-O-bis(2-methoxyethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-methylnonane-1,3,5,7-tetracarboxylate
PubChem CID90444859
Molecular FormulaC29H44F8O10
Molecular Weight704.64 g/mol
Exact Mass704.28
IUPAC Name3-O-butyl 1-O,7-O-bis(2-methoxyethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-methylnonane-1,3,5,7-tetracarboxylate
SMILESCCCCOC(=O)C(CC(C)C(=O)OCCOC)CC(CC(CC)C(=O)OCCOC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C29H44F8O10/c1-6-8-9-44-24(40)20(14-18(3)22(38)45-12-10-42-4)16-21(15-19(7-2)23(39)46-13-11-43-5)25(41)47-17-27(32,33)29(36,37)28(34,35)26(30)31/h18-21,26H,6-17H2,1-5H3
InChIKeyUSRDWMFWXIANLX-UHFFFAOYSA-N
XLogP5.49
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.64
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-butyl 1-O,7-O-bis(2-methoxyethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-methylnonane-1,3,5,7-tetracarboxylate?
The IUPAC name of 3-O-butyl 1-O,7-O-bis(2-methoxyethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-methylnonane-1,3,5,7-tetracarboxylate (CID 90444859) is 3-O-butyl 1-O,7-O-bis(2-methoxyethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-methylnonane-1,3,5,7-tetracarboxylate.
What is the SMILES notation for 3-O-butyl 1-O,7-O-bis(2-methoxyethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-methylnonane-1,3,5,7-tetracarboxylate?
The canonical SMILES for 3-O-butyl 1-O,7-O-bis(2-methoxyethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-methylnonane-1,3,5,7-tetracarboxylate is CCCCOC(=O)C(CC(C)C(=O)OCCOC)CC(CC(CC)C(=O)OCCOC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 3-O-butyl 1-O,7-O-bis(2-methoxyethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-methylnonane-1,3,5,7-tetracarboxylate?
The InChIKey is USRDWMFWXIANLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44F8O10/c1-6-8-9-44-24(40)20(14-18(3)22(38)45-12-10-42-4)16-21(15-19(7-2)23(39)46-13-11-43-5)25(41)47-17-27(32,33)29(36,37)28(34,35)26(30)31/h18-21,26H,6-17H2,1-5H3.
What are the key properties of 3-O-butyl 1-O,7-O-bis(2-methoxyethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-methylnonane-1,3,5,7-tetracarboxylate?
3-O-butyl 1-O,7-O-bis(2-methoxyethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-methylnonane-1,3,5,7-tetracarboxylate has a molecular weight of 704.64 g/mol, XLogP of 5.49, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-butyl 1-O,7-O-bis(2-methoxyethyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-methylnonane-1,3,5,7-tetracarboxylate is sourced from PubChem (CID 90444859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).