2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate

C25H38F12O2 — CID 139714182

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate
SMILESCCCCCCCCCC(CCCCCCC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C25H38F12O2/c1-3-5-7-9-10-12-14-16-18(15-13-11-8-6-4-2)19(38)39-17-21(28,29)23(32,33)25(36,37)24(34,35)22(30,31)20(26)27/h18,20H,3-17H2,1-2H3
InChIKeyARYOKFFRBKZAGP-UHFFFAOYSA-N
MW598.55 g/mol
LogP10.09
Rot. Bonds22

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate (PubChem CID 139714182) has the molecular formula C25H38F12O2 and a molecular weight of 598.55 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate
PubChem CID139714182
Molecular FormulaC25H38F12O2
Molecular Weight598.55 g/mol
Exact Mass598.27
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate
SMILESCCCCCCCCCC(CCCCCCC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C25H38F12O2/c1-3-5-7-9-10-12-14-16-18(15-13-11-8-6-4-2)19(38)39-17-21(28,29)23(32,33)25(36,37)24(34,35)22(30,31)20(26)27/h18,20H,3-17H2,1-2H3
InChIKeyARYOKFFRBKZAGP-UHFFFAOYSA-N
XLogP10.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.55
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate
CID 139714172
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl heptanoate
CID 19776006
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate
CID 19775989
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate
CID 141429901
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-octadecafluorodecyl 2-methylbutanoate
CID 54056563
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate
CID 13155363
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate
CID 99769617
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) propanedioate
CID 91741686
6-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-octyl hexanedioate
CID 91714187
1-O-hexyl 10-O-(2,2,3,3,4,4,5,5-octafluoropentyl) decanedioate
CID 91744719
1-O-heptyl 3-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 2,2-diethylpropanedioate
CID 91693711
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 3-O-pentadecyl 2,2-diethylpropanedioate
CID 91743763

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate (CID 139714182) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate is CCCCCCCCCC(CCCCCCC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate?
The InChIKey is ARYOKFFRBKZAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F12O2/c1-3-5-7-9-10-12-14-16-18(15-13-11-8-6-4-2)19(38)39-17-21(28,29)23(32,33)25(36,37)24(34,35)22(30,31)20(26)27/h18,20H,3-17H2,1-2H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate has a molecular weight of 598.55 g/mol, XLogP of 10.09, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate is sourced from PubChem (CID 139714182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).