1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(2-hexoxyethoxy)hexan-1-ol

C14H18F12O3 — CID 18995499

IUPAC1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(2-hexoxyethoxy)hexan-1-ol
SMILESCCCCCCOCCOC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(O)(F)F
InChIInChI=1S/C14H18F12O3/c1-2-3-4-5-6-28-7-8-29-12(21,11(19,20)13(22,23)24)9(15,16)10(17,18)14(25,26)27/h27H,2-8H2,1H3
InChIKeyRWSYXTHPTDSDIK-UHFFFAOYSA-N
MW462.27 g/mol
LogP5.32
Rot. Bonds13

About 1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(2-hexoxyethoxy)hexan-1-ol

1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(2-hexoxyethoxy)hexan-1-ol (PubChem CID 18995499) has the molecular formula C14H18F12O3 and a molecular weight of 462.27 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(2-hexoxyethoxy)hexan-1-ol.

Molecular Properties

Compound Name1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(2-hexoxyethoxy)hexan-1-ol
PubChem CID18995499
Molecular FormulaC14H18F12O3
Molecular Weight462.27 g/mol
Exact Mass462.11
IUPAC Name1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(2-hexoxyethoxy)hexan-1-ol
SMILESCCCCCCOCCOC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(O)(F)F
InChIInChI=1S/C14H18F12O3/c1-2-3-4-5-6-28-7-8-29-12(21,11(19,20)13(22,23)24)9(15,16)10(17,18)14(25,26)27/h27H,2-8H2,1H3
InChIKeyRWSYXTHPTDSDIK-UHFFFAOYSA-N
XLogP5.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.27
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(2-hexoxyethoxy)hexan-1-ol?
The IUPAC name of 1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(2-hexoxyethoxy)hexan-1-ol (CID 18995499) is 1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(2-hexoxyethoxy)hexan-1-ol.
What is the SMILES notation for 1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(2-hexoxyethoxy)hexan-1-ol?
The canonical SMILES for 1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(2-hexoxyethoxy)hexan-1-ol is CCCCCCOCCOC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(O)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(2-hexoxyethoxy)hexan-1-ol?
The InChIKey is RWSYXTHPTDSDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F12O3/c1-2-3-4-5-6-28-7-8-29-12(21,11(19,20)13(22,23)24)9(15,16)10(17,18)14(25,26)27/h27H,2-8H2,1H3.
What are the key properties of 1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(2-hexoxyethoxy)hexan-1-ol?
1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(2-hexoxyethoxy)hexan-1-ol has a molecular weight of 462.27 g/mol, XLogP of 5.32, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,5,5,6,6,6-dodecafluoro-4-(2-hexoxyethoxy)hexan-1-ol is sourced from PubChem (CID 18995499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).