3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl (Z)-octadec-9-enoate

C30H37F21O2 — CID 138395089

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl (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)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H37F21O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(52)53-19-18-21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)27(43,44)28(45,46)29(47,48)30(49,50)51/h9-10H,2-8,11-19H2,1H3/b10-9-
InChIKeyQIFGLIMWWRGHJJ-KTKRTIGZSA-N
MW828.58 g/mol
LogP13.24
Rot. Bonds26

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl (Z)-octadec-9-enoate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl (Z)-octadec-9-enoate (PubChem CID 138395089) has the molecular formula C30H37F21O2 and a molecular weight of 828.58 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl (Z)-octadec-9-enoate
PubChem CID138395089
Molecular FormulaC30H37F21O2
Molecular Weight828.58 g/mol
Exact Mass828.25
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl (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)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H37F21O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(52)53-19-18-21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)27(43,44)28(45,46)29(47,48)30(49,50)51/h9-10H,2-8,11-19H2,1H3/b10-9-
InChIKeyQIFGLIMWWRGHJJ-KTKRTIGZSA-N
XLogP13.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.58
LogP ≤ 513.24
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'}

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl (Z)-octadec-9-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl (Z)-octadec-9-enoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl (Z)-octadec-9-enoate (CID 138395089) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl (Z)-octadec-9-enoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl (Z)-octadec-9-enoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl (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)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl (Z)-octadec-9-enoate?
The InChIKey is QIFGLIMWWRGHJJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C30H37F21O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(52)53-19-18-21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)27(43,44)28(45,46)29(47,48)30(49,50)51/h9-10H,2-8,11-19H2,1H3/b10-9-.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl (Z)-octadec-9-enoate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl (Z)-octadec-9-enoate has a molecular weight of 828.58 g/mol, XLogP of 13.24, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl (Z)-octadec-9-enoate is sourced from PubChem (CID 138395089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).