[(Z)-octadec-9-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C22H35F7O2 — CID 91754008

IUPAC[(Z)-octadec-9-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H35F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19(30)20(23,24)21(25,26)22(27,28)29/h9-10H,2-8,11-18H2,1H3/b10-9-
InChIKeyTYNFPJQYUUJEMG-KTKRTIGZSA-N
MW464.51 g/mol
LogP8.40
Rot. Bonds18

About [(Z)-octadec-9-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[(Z)-octadec-9-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91754008) has the molecular formula C22H35F7O2 and a molecular weight of 464.51 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91754008
Molecular FormulaC22H35F7O2
Molecular Weight464.51 g/mol
Exact Mass464.25
IUPAC Name[(Z)-octadec-9-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H35F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19(30)20(23,24)21(25,26)22(27,28)29/h9-10H,2-8,11-18H2,1H3/b10-9-
InChIKeyTYNFPJQYUUJEMG-KTKRTIGZSA-N
XLogP8.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 58.40
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [(Z)-octadec-9-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91754008) is [(Z)-octadec-9-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [(Z)-octadec-9-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [(Z)-octadec-9-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCCCC/C=C\CCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(Z)-octadec-9-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is TYNFPJQYUUJEMG-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H35F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-19(30)20(23,24)21(25,26)22(27,28)29/h9-10H,2-8,11-18H2,1H3/b10-9-.
What are the key properties of [(Z)-octadec-9-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[(Z)-octadec-9-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 464.51 g/mol, XLogP of 8.40, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91754008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).