24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid

C27H45F9O2 — CID 71357304

IUPAC24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H45F9O2/c28-24(29,25(30,31)26(32,33)27(34,35)36)22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23(37)38/h1-22H2,(H,37,38)
InChIKeyJHEWQUKQTZEXAQ-UHFFFAOYSA-N
MW572.64 g/mol
LogP11.12
Rot. Bonds25

About 24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid

24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid (PubChem CID 71357304) has the molecular formula C27H45F9O2 and a molecular weight of 572.64 g/mol. Its IUPAC name is 24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid.

Molecular Properties

Compound Name24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid
PubChem CID71357304
Molecular FormulaC27H45F9O2
Molecular Weight572.64 g/mol
Exact Mass572.33
IUPAC Name24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H45F9O2/c28-24(29,25(30,31)26(32,33)27(34,35)36)22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23(37)38/h1-22H2,(H,37,38)
InChIKeyJHEWQUKQTZEXAQ-UHFFFAOYSA-N
XLogP11.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

9,9,10,10,11,11,12,12,13,13,13-undecafluorotridecanoic acid
CID 101432379
5,5,6,6,7,7,8,8,9,9,9-undecafluorononanoic acid
CID 18469837
12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl chloride
CID 14375284
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-tetratriacontafluorodocosane
CID 99769054
5,5,6,6,6-pentafluorohexanoic acid
CID 12017059
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;octanoic acid
CID 87266081
2-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyloxy)butanedioic acid
CID 175689499
2,3,3,4,4,5,5-heptafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)undecanoic acid
CID 88617652
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid
CID 23533173
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)propanoic acid
CID 101007593
3-[bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid
CID 163324470
3-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid
CID 163324471

Frequently Asked Questions

What is the IUPAC name of 24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid?
The IUPAC name of 24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid (CID 71357304) is 24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid.
What is the SMILES notation for 24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid?
The canonical SMILES for 24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid?
The InChIKey is JHEWQUKQTZEXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45F9O2/c28-24(29,25(30,31)26(32,33)27(34,35)36)22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23(37)38/h1-22H2,(H,37,38).
What are the key properties of 24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid?
24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid has a molecular weight of 572.64 g/mol, XLogP of 11.12, 25 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid is sourced from PubChem (CID 71357304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).