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

C27H36F14O2 — CID 23405307

IUPAC1-[2-(1-ethoxyethoxy)-1,1,1,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl]-3-hexan-3-yladamantane
SMILESCCCC(CC)C12CC3CC(C1)CC(C(OC(C)OCC)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C27H36F14O2/c1-5-8-18(6-2)19-10-16-9-17(11-19)13-20(12-16,14-19)21(26(36,37)38,43-15(4)42-7-3)22(28,29)23(30,31)24(32,33)25(34,35)27(39,40)41/h15-18H,5-14H2,1-4H3
InChIKeyXXMOICNGPQOWTJ-UHFFFAOYSA-N
MW658.56 g/mol
LogP10.20
Rot. Bonds13

About 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

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 (PubChem CID 23405307) has the molecular formula C27H36F14O2 and a molecular weight of 658.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[2-(1-ethoxyethoxy)-1,1,1,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl]-3-hexan-3-yladamantane
PubChem CID23405307
Molecular FormulaC27H36F14O2
Molecular Weight658.56 g/mol
Exact Mass658.25
IUPAC Name1-[2-(1-ethoxyethoxy)-1,1,1,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl]-3-hexan-3-yladamantane
SMILESCCCC(CC)C12CC3CC(C1)CC(C(OC(C)OCC)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C27H36F14O2/c1-5-8-18(6-2)19-10-16-9-17(11-19)13-20(12-16,14-19)21(26(36,37)38,43-15(4)42-7-3)22(28,29)23(30,31)24(32,33)25(34,35)27(39,40)41/h15-18H,5-14H2,1-4H3
InChIKeyXXMOICNGPQOWTJ-UHFFFAOYSA-N
XLogP10.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.56
LogP ≤ 510.20
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'}

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Related Compounds

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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(CC)C12CC3CC(C1)CC(C(OC(C)OCC)(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-[2-(1-ethoxyethoxy)-1,1,1,3,3,4,4,5,5,6,6,7,7,7-tetradecafluoroheptan-2-yl]-3-hexan-3-yladamantane?
The InChIKey is XXMOICNGPQOWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F14O2/c1-5-8-18(6-2)19-10-16-9-17(11-19)13-20(12-16,14-19)21(26(36,37)38,43-15(4)42-7-3)22(28,29)23(30,31)24(32,33)25(34,35)27(39,40)41/h15-18H,5-14H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 658.56 g/mol, XLogP of 10.20, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23405307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).