3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl octadecanoate

C28H39F17O2 — CID 3625095

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H39F17O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(46)47-19-18-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h2-19H2,1H3
InChIKeyVXEFJEZHABKUFT-UHFFFAOYSA-N
MW730.58 g/mol
LogP12.19
Rot. Bonds25

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl octadecanoate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl octadecanoate (PubChem CID 3625095) has the molecular formula C28H39F17O2 and a molecular weight of 730.58 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl octadecanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl octadecanoate
PubChem CID3625095
Molecular FormulaC28H39F17O2
Molecular Weight730.58 g/mol
Exact Mass730.27
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H39F17O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(46)47-19-18-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h2-19H2,1H3
InChIKeyVXEFJEZHABKUFT-UHFFFAOYSA-N
XLogP12.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.58
LogP ≤ 512.19
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 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl octadecanoate with MolForge

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Related Compounds

Dibutyl Sebacate
CID 7986
Ethyl Myristate
CID 31283
Cetyl Palmitate
CID 10889
Ethyl stearate
CID 8122
Ethyl pentadecanoate
CID 38762
Butyl Stearate
CID 31278
Ethyl palmitate
CID 12366
Cetyl Stearate
CID 70924
Stearyl Palmitate
CID 75778
Dihexyl azelate
CID 7985
Octyl caprylate
CID 61294
Decyl Palmitate
CID 98603

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl octadecanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl octadecanoate (CID 3625095) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl octadecanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl octadecanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl octadecanoate?
The InChIKey is VXEFJEZHABKUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F17O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(46)47-19-18-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h2-19H2,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl octadecanoate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl octadecanoate has a molecular weight of 730.58 g/mol, XLogP of 12.19, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl octadecanoate is sourced from PubChem (CID 3625095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).