hexacosyl 2,2,3,3,4,4,4-heptafluorobutanoate

C30H53F7O2 — CID 91692954

IUPAChexacosyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H53F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-39-27(38)28(31,32)29(33,34)30(35,36)37/h2-26H2,1H3
InChIKeyQHZFIZAXWYXCPT-UHFFFAOYSA-N
MW578.74 g/mol
LogP11.74
Rot. Bonds27

About hexacosyl 2,2,3,3,4,4,4-heptafluorobutanoate

hexacosyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91692954) has the molecular formula C30H53F7O2 and a molecular weight of 578.74 g/mol. Its IUPAC name is hexacosyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Namehexacosyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91692954
Molecular FormulaC30H53F7O2
Molecular Weight578.74 g/mol
Exact Mass578.39
IUPAC Namehexacosyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H53F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-39-27(38)28(31,32)29(33,34)30(35,36)37/h2-26H2,1H3
InChIKeyQHZFIZAXWYXCPT-UHFFFAOYSA-N
XLogP11.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 511.74
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 hexacosyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of hexacosyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91692954) is hexacosyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for hexacosyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for hexacosyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of hexacosyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is QHZFIZAXWYXCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53F7O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-39-27(38)28(31,32)29(33,34)30(35,36)37/h2-26H2,1H3.
What are the key properties of hexacosyl 2,2,3,3,4,4,4-heptafluorobutanoate?
hexacosyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 578.74 g/mol, XLogP of 11.74, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexacosyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91692954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).