3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl (Z)-octadec-9-enoate

C28H38F16O2 — CID 139714175

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=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
InChIInChI=1S/C28H38F16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(45)46-19-18-22(31,32)24(35,36)26(39,40)28(43,44)27(41,42)25(37,38)23(33,34)21(29)30/h9-10,21H,2-8,11-19H2,1H3/b10-9-
InChIKeyMHAPPLVSXVUMAO-KTKRTIGZSA-N
MW710.58 g/mol
LogP11.67
Rot. Bonds25

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl (Z)-octadec-9-enoate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl (Z)-octadec-9-enoate (PubChem CID 139714175) has the molecular formula C28H38F16O2 and a molecular weight of 710.58 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl (Z)-octadec-9-enoate
PubChem CID139714175
Molecular FormulaC28H38F16O2
Molecular Weight710.58 g/mol
Exact Mass710.26
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=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
InChIInChI=1S/C28H38F16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(45)46-19-18-22(31,32)24(35,36)26(39,40)28(43,44)27(41,42)25(37,38)23(33,34)21(29)30/h9-10,21H,2-8,11-19H2,1H3/b10-9-
InChIKeyMHAPPLVSXVUMAO-KTKRTIGZSA-N
XLogP11.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.58
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 101068200
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-dodecafluoroheptyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 139714173
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
docosyl tetracos-15-enoate
CID 166098116
pentadecyl (Z)-octadec-9-enoate
CID 54604301
hexadec-9-enyl tetradecanoate
CID 536970
3-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 6441479
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl (Z)-octadec-9-enoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl (Z)-octadec-9-enoate (CID 139714175) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl (Z)-octadec-9-enoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl (Z)-octadec-9-enoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=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.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl (Z)-octadec-9-enoate?
The InChIKey is MHAPPLVSXVUMAO-KTKRTIGZSA-N. The full InChI is InChI=1S/C28H38F16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(45)46-19-18-22(31,32)24(35,36)26(39,40)28(43,44)27(41,42)25(37,38)23(33,34)21(29)30/h9-10,21H,2-8,11-19H2,1H3/b10-9-.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl (Z)-octadec-9-enoate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl (Z)-octadec-9-enoate has a molecular weight of 710.58 g/mol, XLogP of 11.67, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl (Z)-octadec-9-enoate is sourced from PubChem (CID 139714175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).