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

C26H37F13O2 — CID 138395096

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl (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)F
InChIInChI=1S/C26H37F13O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(40)41-19-18-21(27,28)22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)39/h9-10H,2-8,11-19H2,1H3/b10-9-
InChIKeyVQLCZXOPOODRDY-KTKRTIGZSA-N
MW628.55 g/mol
LogP10.70
Rot. Bonds22

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

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl (Z)-octadec-9-enoate (PubChem CID 138395096) has the molecular formula C26H37F13O2 and a molecular weight of 628.55 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl (Z)-octadec-9-enoate
PubChem CID138395096
Molecular FormulaC26H37F13O2
Molecular Weight628.55 g/mol
Exact Mass628.26
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl (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)F
InChIInChI=1S/C26H37F13O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(40)41-19-18-21(27,28)22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)39/h9-10H,2-8,11-19H2,1H3/b10-9-
InChIKeyVQLCZXOPOODRDY-KTKRTIGZSA-N
XLogP10.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.55
LogP ≤ 510.70
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 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl (Z)-octadec-9-enoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl (Z)-octadec-9-enoate (CID 138395096) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl (Z)-octadec-9-enoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl (Z)-octadec-9-enoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl (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)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl (Z)-octadec-9-enoate?
The InChIKey is VQLCZXOPOODRDY-KTKRTIGZSA-N. The full InChI is InChI=1S/C26H37F13O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(40)41-19-18-21(27,28)22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)39/h9-10H,2-8,11-19H2,1H3/b10-9-.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl (Z)-octadec-9-enoate?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl (Z)-octadec-9-enoate has a molecular weight of 628.55 g/mol, XLogP of 10.70, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl (Z)-octadec-9-enoate is sourced from PubChem (CID 138395096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).