hexacosyl 2,2,3,3,3-pentafluoropropanoate

C29H53F5O2 — CID 91692952

IUPAChexacosyl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H53F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36-27(35)28(30,31)29(32,33)34/h2-26H2,1H3
InChIKeyPAKFICMSOWIPAA-UHFFFAOYSA-N
MW528.73 g/mol
LogP11.11
Rot. Bonds26

About hexacosyl 2,2,3,3,3-pentafluoropropanoate

hexacosyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91692952) has the molecular formula C29H53F5O2 and a molecular weight of 528.73 g/mol. Its IUPAC name is hexacosyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Namehexacosyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91692952
Molecular FormulaC29H53F5O2
Molecular Weight528.73 g/mol
Exact Mass528.40
IUPAC Namehexacosyl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H53F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36-27(35)28(30,31)29(32,33)34/h2-26H2,1H3
InChIKeyPAKFICMSOWIPAA-UHFFFAOYSA-N
XLogP11.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 511.11
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'}

Analyze hexacosyl 2,2,3,3,3-pentafluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Myristyl Acetate
CID 12531
Cetyl Acetate
CID 12393
Octadecyl acetate
CID 69968
Dodecyl butyrate
CID 245572
Arachidyl Propionate
CID 94615
Myristyl propionate
CID 22589
Hexadecyl propionate
CID 80355
1H,1H,2H,2H-Perfluorooctyl isobutanoate
CID 2776312
Acetic acid, C>19-alkyl esters
CID 110347
Nonadecyl acetate
CID 537013
Octadecyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 537298
1-Heptadecanol, 1-acetate
CID 69967

Frequently Asked Questions

What is the IUPAC name of hexacosyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of hexacosyl 2,2,3,3,3-pentafluoropropanoate (CID 91692952) is hexacosyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for hexacosyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for hexacosyl 2,2,3,3,3-pentafluoropropanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of hexacosyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is PAKFICMSOWIPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53F5O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36-27(35)28(30,31)29(32,33)34/h2-26H2,1H3.
What are the key properties of hexacosyl 2,2,3,3,3-pentafluoropropanoate?
hexacosyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 528.73 g/mol, XLogP of 11.11, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexacosyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91692952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).