1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)dodecane

C22H29F17O — CID 10985064

IUPAC1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)dodecane
SMILESCCCCCCCCCCCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H29F17O/c1-2-3-4-5-6-7-8-9-10-11-13-40-14-12-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h2-14H2,1H3
InChIKeyZRYODZNMWPPREI-UHFFFAOYSA-N
MW632.44 g/mol
LogP10.32
Rot. Bonds20

About 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)dodecane

1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)dodecane (PubChem CID 10985064) has the molecular formula C22H29F17O and a molecular weight of 632.44 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)dodecane.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)dodecane
PubChem CID10985064
Molecular FormulaC22H29F17O
Molecular Weight632.44 g/mol
Exact Mass632.19
IUPAC Name1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)dodecane
SMILESCCCCCCCCCCCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H29F17O/c1-2-3-4-5-6-7-8-9-10-11-13-40-14-12-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h2-14H2,1H3
InChIKeyZRYODZNMWPPREI-UHFFFAOYSA-N
XLogP10.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.44
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)dodecane with MolForge

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Related Compounds

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CID 87277037
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CID 44480567
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-(pentyloxy)octane
CID 44480568
Ether, octyl 1,1,2,2-tetrafluoroethyl
CID 35451
Ethyl perfluoroheptyl ether
CID 9909702
(Trifluoromethyl)decyl ether
CID 11031559
1-(Difluoromethoxy)decane
CID 14400535
1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluoro-7-propoxyheptane
CID 15006624
8-Ethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
CID 19598606
1,1-Difluoro-1-methoxyoctane
CID 11332828
1-(2,2,2-Trifluoroethoxy)docosane
CID 86009221

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)dodecane?
The IUPAC name of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)dodecane (CID 10985064) is 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)dodecane.
What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)dodecane?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)dodecane is CCCCCCCCCCCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)dodecane?
The InChIKey is ZRYODZNMWPPREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F17O/c1-2-3-4-5-6-7-8-9-10-11-13-40-14-12-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h2-14H2,1H3.
What are the key properties of 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)dodecane?
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)dodecane has a molecular weight of 632.44 g/mol, XLogP of 10.32, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)dodecane is sourced from PubChem (CID 10985064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).