1,1,1,2,2,3,3,4,4,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-hexacosafluorooctacosa-11,13-diene-6,19-diol

C28H28F26O2 — CID 88655034

IUPAC1,1,1,2,2,3,3,4,4,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-hexacosafluorooctacosa-11,13-diene-6,19-diol
SMILESOC(CCCCC=CC=CCCCCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H28F26O2/c29-17(30,19(33,34)21(37,38)22(39,40)23(41,42)24(43,44)26(47,48)28(52,53)54)13-15(55)11-9-7-5-3-1-2-4-6-8-10-12-16(56)14-18(31,32)20(35,36)25(45,46)27(49,50)51/h1-4,15-16,55-56H,5-14H2
InChIKeyRYJSLNMKOXNZDD-UHFFFAOYSA-N
MW890.48 g/mol
LogP12.20
Rot. Bonds23

About 1,1,1,2,2,3,3,4,4,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-hexacosafluorooctacosa-11,13-diene-6,19-diol

1,1,1,2,2,3,3,4,4,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-hexacosafluorooctacosa-11,13-diene-6,19-diol (PubChem CID 88655034) has the molecular formula C28H28F26O2 and a molecular weight of 890.48 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-hexacosafluorooctacosa-11,13-diene-6,19-diol.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-hexacosafluorooctacosa-11,13-diene-6,19-diol
PubChem CID88655034
Molecular FormulaC28H28F26O2
Molecular Weight890.48 g/mol
Exact Mass890.17
IUPAC Name1,1,1,2,2,3,3,4,4,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-hexacosafluorooctacosa-11,13-diene-6,19-diol
SMILESOC(CCCCC=CC=CCCCCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C28H28F26O2/c29-17(30,19(33,34)21(37,38)22(39,40)23(41,42)24(43,44)26(47,48)28(52,53)54)13-15(55)11-9-7-5-3-1-2-4-6-8-10-12-16(56)14-18(31,32)20(35,36)25(45,46)27(49,50)51/h1-4,15-16,55-56H,5-14H2
InChIKeyRYJSLNMKOXNZDD-UHFFFAOYSA-N
XLogP12.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.48
LogP ≤ 512.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-hexacosafluorooctacosa-11,13-diene-6,19-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-hexacosafluorooctacosa-11,13-diene-6,19-diol?
The IUPAC name of 1,1,1,2,2,3,3,4,4,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-hexacosafluorooctacosa-11,13-diene-6,19-diol (CID 88655034) is 1,1,1,2,2,3,3,4,4,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-hexacosafluorooctacosa-11,13-diene-6,19-diol.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-hexacosafluorooctacosa-11,13-diene-6,19-diol?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-hexacosafluorooctacosa-11,13-diene-6,19-diol is OC(CCCCC=CC=CCCCCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-hexacosafluorooctacosa-11,13-diene-6,19-diol?
The InChIKey is RYJSLNMKOXNZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F26O2/c29-17(30,19(33,34)21(37,38)22(39,40)23(41,42)24(43,44)26(47,48)28(52,53)54)13-15(55)11-9-7-5-3-1-2-4-6-8-10-12-16(56)14-18(31,32)20(35,36)25(45,46)27(49,50)51/h1-4,15-16,55-56H,5-14H2.
What are the key properties of 1,1,1,2,2,3,3,4,4,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-hexacosafluorooctacosa-11,13-diene-6,19-diol?
1,1,1,2,2,3,3,4,4,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-hexacosafluorooctacosa-11,13-diene-6,19-diol has a molecular weight of 890.48 g/mol, XLogP of 12.20, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-hexacosafluorooctacosa-11,13-diene-6,19-diol is sourced from PubChem (CID 88655034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).