12-dodecoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane

C24H29F21O — CID 19598604

IUPAC12-dodecoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane
SMILESCCCCCCCCCCCCOCCC(F)(F)C(F)(F)C(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/C24H29F21O/c1-2-3-4-5-6-7-8-9-10-11-13-46-14-12-15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)22(39,40)23(41,42)24(43,44)45/h2-14H2,1H3
InChIKeyHFOHKYSWDACEPL-UHFFFAOYSA-N
MW732.45 g/mol
LogP11.59
Rot. Bonds22

About 12-dodecoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane

12-dodecoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane (PubChem CID 19598604) has the molecular formula C24H29F21O and a molecular weight of 732.45 g/mol. Its IUPAC name is 12-dodecoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane.

Molecular Properties

Compound Name12-dodecoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane
PubChem CID19598604
Molecular FormulaC24H29F21O
Molecular Weight732.45 g/mol
Exact Mass732.19
IUPAC Name12-dodecoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane
SMILESCCCCCCCCCCCCOCCC(F)(F)C(F)(F)C(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/C24H29F21O/c1-2-3-4-5-6-7-8-9-10-11-13-46-14-12-15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)22(39,40)23(41,42)24(43,44)45/h2-14H2,1H3
InChIKeyHFOHKYSWDACEPL-UHFFFAOYSA-N
XLogP11.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.45
LogP ≤ 511.59
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'}

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Frequently Asked Questions

What is the IUPAC name of 12-dodecoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane?
The IUPAC name of 12-dodecoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane (CID 19598604) is 12-dodecoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane.
What is the SMILES notation for 12-dodecoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane?
The canonical SMILES for 12-dodecoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane 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)C(F)(F)C(F)(F)F.
What is the InChIKey of 12-dodecoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane?
The InChIKey is HFOHKYSWDACEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F21O/c1-2-3-4-5-6-7-8-9-10-11-13-46-14-12-15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)22(39,40)23(41,42)24(43,44)45/h2-14H2,1H3.
What are the key properties of 12-dodecoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane?
12-dodecoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane has a molecular weight of 732.45 g/mol, XLogP of 11.59, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-dodecoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorododecane is sourced from PubChem (CID 19598604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).