docosyl 2,2,3,3,4,4,4-heptafluorobutanoate

C26H45F7O2 — CID 91693307

IUPACdocosyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H45F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-35-23(34)24(27,28)25(29,30)26(31,32)33/h2-22H2,1H3
InChIKeyYZLMIVGAAHMMQN-UHFFFAOYSA-N
MW522.63 g/mol
LogP10.18
Rot. Bonds23

About docosyl 2,2,3,3,4,4,4-heptafluorobutanoate

docosyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91693307) has the molecular formula C26H45F7O2 and a molecular weight of 522.63 g/mol. Its IUPAC name is docosyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Namedocosyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91693307
Molecular FormulaC26H45F7O2
Molecular Weight522.63 g/mol
Exact Mass522.33
IUPAC Namedocosyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H45F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-35-23(34)24(27,28)25(29,30)26(31,32)33/h2-22H2,1H3
InChIKeyYZLMIVGAAHMMQN-UHFFFAOYSA-N
XLogP10.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 510.18
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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Frequently Asked Questions

What is the IUPAC name of docosyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of docosyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91693307) is docosyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for docosyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for docosyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of docosyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is YZLMIVGAAHMMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-35-23(34)24(27,28)25(29,30)26(31,32)33/h2-22H2,1H3.
What are the key properties of docosyl 2,2,3,3,4,4,4-heptafluorobutanoate?
docosyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 522.63 g/mol, XLogP of 10.18, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91693307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).