10-(2,2,4,4,5,5,5-heptafluoropentyl)-11-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane-1,20-diol

C30H46F16O2 — CID 138631372

IUPAC10-(2,2,4,4,5,5,5-heptafluoropentyl)-11-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane-1,20-diol
SMILESOCCCCCCCCCC(CC(F)(F)CC(F)(F)C(F)(F)F)C(CCCCCCCCCO)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H46F16O2/c31-24(32,21-26(35,36)29(41,42)43)19-22(15-11-7-3-1-5-9-13-17-47)23(16-12-8-4-2-6-10-14-18-48)20-25(33,34)27(37,38)28(39,40)30(44,45)46/h22-23,47-48H,1-21H2
InChIKeyRMZWNNZQITYKQW-UHFFFAOYSA-N
MW742.66 g/mol
LogP11.92
Rot. Bonds27

About 10-(2,2,4,4,5,5,5-heptafluoropentyl)-11-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane-1,20-diol

10-(2,2,4,4,5,5,5-heptafluoropentyl)-11-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane-1,20-diol (PubChem CID 138631372) has the molecular formula C30H46F16O2 and a molecular weight of 742.66 g/mol. Its IUPAC name is 10-(2,2,4,4,5,5,5-heptafluoropentyl)-11-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane-1,20-diol.

Molecular Properties

Compound Name10-(2,2,4,4,5,5,5-heptafluoropentyl)-11-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane-1,20-diol
PubChem CID138631372
Molecular FormulaC30H46F16O2
Molecular Weight742.66 g/mol
Exact Mass742.32
IUPAC Name10-(2,2,4,4,5,5,5-heptafluoropentyl)-11-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane-1,20-diol
SMILESOCCCCCCCCCC(CC(F)(F)CC(F)(F)C(F)(F)F)C(CCCCCCCCCO)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H46F16O2/c31-24(32,21-26(35,36)29(41,42)43)19-22(15-11-7-3-1-5-9-13-17-47)23(16-12-8-4-2-6-10-14-18-48)20-25(33,34)27(37,38)28(39,40)30(44,45)46/h22-23,47-48H,1-21H2
InChIKeyRMZWNNZQITYKQW-UHFFFAOYSA-N
XLogP11.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.66
LogP ≤ 511.92
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'}

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Related Compounds

1,20-dibromo-10,11-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane
CID 130221393
8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecane-1,6-diol
CID 162348481
8,8,9,9,10,10,10-heptafluorodecane-1,6-diol
CID 137374790
9,9,10,10,11,11,11-heptafluoro-7-iodoundecan-1-ol
CID 152550034
6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-henicosafluoro-4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecyl)pentadecan-1-ol
CID 122214723
[(10S,11R)-13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptadecafluoro-10-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-11-(9-phosphonononyl)icosyl]phosphonic acid
CID 172674883
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,42-dotetracontafluoro-12,31-diiododotetracontane
CID 165366348
tris(3-hydroxypropyl)-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)phosphanium
CID 132572424
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tetratriacontafluoro-10,15-diiodotetracosane
CID 138396333
1,1,1,2,2,4,4,6,6,8,8,10,10-tridecafluoro-12-methyltridecane
CID 58100020
6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-4,13-bis(trifluoromethyl)hexadecane-1,16-diol
CID 102140386
9,9,10,10,11,11,12,12,13,13,14,14,14-tridecafluoro-7-iodotetradecane-1,2-diol
CID 10257824

Frequently Asked Questions

What is the IUPAC name of 10-(2,2,4,4,5,5,5-heptafluoropentyl)-11-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane-1,20-diol?
The IUPAC name of 10-(2,2,4,4,5,5,5-heptafluoropentyl)-11-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane-1,20-diol (CID 138631372) is 10-(2,2,4,4,5,5,5-heptafluoropentyl)-11-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane-1,20-diol.
What is the SMILES notation for 10-(2,2,4,4,5,5,5-heptafluoropentyl)-11-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane-1,20-diol?
The canonical SMILES for 10-(2,2,4,4,5,5,5-heptafluoropentyl)-11-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane-1,20-diol is OCCCCCCCCCC(CC(F)(F)CC(F)(F)C(F)(F)F)C(CCCCCCCCCO)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 10-(2,2,4,4,5,5,5-heptafluoropentyl)-11-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane-1,20-diol?
The InChIKey is RMZWNNZQITYKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F16O2/c31-24(32,21-26(35,36)29(41,42)43)19-22(15-11-7-3-1-5-9-13-17-47)23(16-12-8-4-2-6-10-14-18-48)20-25(33,34)27(37,38)28(39,40)30(44,45)46/h22-23,47-48H,1-21H2.
What are the key properties of 10-(2,2,4,4,5,5,5-heptafluoropentyl)-11-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane-1,20-diol?
10-(2,2,4,4,5,5,5-heptafluoropentyl)-11-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane-1,20-diol has a molecular weight of 742.66 g/mol, XLogP of 11.92, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,2,4,4,5,5,5-heptafluoropentyl)-11-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane-1,20-diol is sourced from PubChem (CID 138631372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).