1-[1,1,1,2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-6-(1-methoxyethoxy)undecan-6-yl]-3-hexan-3-yladamantane

C30H34F22O2 — CID 23405521

IUPAC1-[1,1,1,2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-6-(1-methoxyethoxy)undecan-6-yl]-3-hexan-3-yladamantane
SMILESCCCC(CC)C12CC3CC(C1)CC(C(OC(C)OC)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C30H34F22O2/c1-5-7-17(6-2)18-9-15-8-16(10-18)12-19(11-15,13-18)20(54-14(3)53-4,21(31,32)23(35,36)25(39,40)27(43,44)29(47,48)49)22(33,34)24(37,38)26(41,42)28(45,46)30(50,51)52/h14-17H,5-13H2,1-4H3
InChIKeyZURZVSGNEDPZOB-UHFFFAOYSA-N
MW844.56 g/mol
LogP12.35
Rot. Bonds16

About 1-[1,1,1,2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-6-(1-methoxyethoxy)undecan-6-yl]-3-hexan-3-yladamantane

1-[1,1,1,2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-6-(1-methoxyethoxy)undecan-6-yl]-3-hexan-3-yladamantane (PubChem CID 23405521) has the molecular formula C30H34F22O2 and a molecular weight of 844.56 g/mol. Its IUPAC name is 1-[1,1,1,2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-6-(1-methoxyethoxy)undecan-6-yl]-3-hexan-3-yladamantane.

Molecular Properties

Compound Name1-[1,1,1,2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-6-(1-methoxyethoxy)undecan-6-yl]-3-hexan-3-yladamantane
PubChem CID23405521
Molecular FormulaC30H34F22O2
Molecular Weight844.56 g/mol
Exact Mass844.22
IUPAC Name1-[1,1,1,2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-6-(1-methoxyethoxy)undecan-6-yl]-3-hexan-3-yladamantane
SMILESCCCC(CC)C12CC3CC(C1)CC(C(OC(C)OC)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C30H34F22O2/c1-5-7-17(6-2)18-9-15-8-16(10-18)12-19(11-15,13-18)20(54-14(3)53-4,21(31,32)23(35,36)25(39,40)27(43,44)29(47,48)49)22(33,34)24(37,38)26(41,42)28(45,46)30(50,51)52/h14-17H,5-13H2,1-4H3
InChIKeyZURZVSGNEDPZOB-UHFFFAOYSA-N
XLogP12.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.56
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[1,1,1,2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-6-(1-methoxyethoxy)undecan-6-yl]-3-hexan-3-yladamantane with MolForge

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Related Compounds

1-[2-(1-Ethoxyethoxy)-1,1,1,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl]-3-hexan-3-yladamantane
CID 23405307
1-[2-(Ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-(2-methoxybutan-2-yl)adamantane
CID 23405322
2-[2-[3-(3-Bromohexan-3-yl)-1-adamantyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane
CID 23405347
2-[1,1,1,3,3,3-Hexafluoro-2-(3-hexan-3-yloxy-1-adamantyl)propan-2-yl]oxyoxane
CID 23405349
2-[3,6-Dimethyl-6-[3-[1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoro-4-(oxan-2-yloxy)heptan-4-yl]-1-adamantyl]heptan-3-yl]-7-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2-(trifluoromethyl)oxepane
CID 23405353
2-[3-[2-(Ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1-adamantyl]oxirane
CID 23405396
2,4-Dimethyl-4-[3-[1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluoro-5-(1-propoxyethoxy)nonan-5-yl]-1-adamantyl]hexanenitrile
CID 23405408
2,4-Dimethyl-4-[3-[1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluoro-5-(1-methoxyethoxy)nonan-5-yl]-1-adamantyl]hexanenitrile
CID 23405409
1-[1,1,1,3,3,4,4,5,5,6,6,6-Dodecafluoro-2-(1-propoxyethoxy)hexan-2-yl]-3-hexan-3-yladamantane
CID 23405436
4-[3-[3-(1-Butoxyethoxy)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-yl]-1-adamantyl]-2-methylhexanenitrile
CID 23405474
4-[3-[5-(1-Butoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile
CID 23405475
4-[3-[5-(1-Ethoxyethoxy)-1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluorononan-5-yl]-1-adamantyl]-2,4-dimethylhexanenitrile
CID 23405476

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-6-(1-methoxyethoxy)undecan-6-yl]-3-hexan-3-yladamantane?
The IUPAC name of 1-[1,1,1,2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-6-(1-methoxyethoxy)undecan-6-yl]-3-hexan-3-yladamantane (CID 23405521) is 1-[1,1,1,2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-6-(1-methoxyethoxy)undecan-6-yl]-3-hexan-3-yladamantane.
What is the SMILES notation for 1-[1,1,1,2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-6-(1-methoxyethoxy)undecan-6-yl]-3-hexan-3-yladamantane?
The canonical SMILES for 1-[1,1,1,2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-6-(1-methoxyethoxy)undecan-6-yl]-3-hexan-3-yladamantane is CCCC(CC)C12CC3CC(C1)CC(C(OC(C)OC)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C3)C2.
What is the InChIKey of 1-[1,1,1,2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-6-(1-methoxyethoxy)undecan-6-yl]-3-hexan-3-yladamantane?
The InChIKey is ZURZVSGNEDPZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F22O2/c1-5-7-17(6-2)18-9-15-8-16(10-18)12-19(11-15,13-18)20(54-14(3)53-4,21(31,32)23(35,36)25(39,40)27(43,44)29(47,48)49)22(33,34)24(37,38)26(41,42)28(45,46)30(50,51)52/h14-17H,5-13H2,1-4H3.
What are the key properties of 1-[1,1,1,2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-6-(1-methoxyethoxy)undecan-6-yl]-3-hexan-3-yladamantane?
1-[1,1,1,2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-6-(1-methoxyethoxy)undecan-6-yl]-3-hexan-3-yladamantane has a molecular weight of 844.56 g/mol, XLogP of 12.35, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,2,2,3,3,4,4,5,5,7,7,8,8,9,9,10,10,11,11,11-docosafluoro-6-(1-methoxyethoxy)undecan-6-yl]-3-hexan-3-yladamantane is sourced from PubChem (CID 23405521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).