dibutyl 2,2,3,3,4,4,5,5-octafluorohexanedioate

C14H18F8O4 — CID 14473835

IUPACdibutyl 2,2,3,3,4,4,5,5-octafluorohexanedioate
SMILESCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OCCCC
InChIInChI=1S/C14H18F8O4/c1-3-5-7-25-9(23)11(15,16)13(19,20)14(21,22)12(17,18)10(24)26-8-6-4-2/h3-8H2,1-2H3
InChIKeySAEKRNBLBYHNMO-UHFFFAOYSA-N
MW402.28 g/mol
LogP4.21
Rot. Bonds11

About dibutyl 2,2,3,3,4,4,5,5-octafluorohexanedioate

dibutyl 2,2,3,3,4,4,5,5-octafluorohexanedioate (PubChem CID 14473835) has the molecular formula C14H18F8O4 and a molecular weight of 402.28 g/mol. Its IUPAC name is dibutyl 2,2,3,3,4,4,5,5-octafluorohexanedioate.

Molecular Properties

Compound Namedibutyl 2,2,3,3,4,4,5,5-octafluorohexanedioate
PubChem CID14473835
Molecular FormulaC14H18F8O4
Molecular Weight402.28 g/mol
Exact Mass402.11
IUPAC Namedibutyl 2,2,3,3,4,4,5,5-octafluorohexanedioate
SMILESCCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OCCCC
InChIInChI=1S/C14H18F8O4/c1-3-5-7-25-9(23)11(15,16)13(19,20)14(21,22)12(17,18)10(24)26-8-6-4-2/h3-8H2,1-2H3
InChIKeySAEKRNBLBYHNMO-UHFFFAOYSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 dibutyl 2,2,3,3,4,4,5,5-octafluorohexanedioate?
The IUPAC name of dibutyl 2,2,3,3,4,4,5,5-octafluorohexanedioate (CID 14473835) is dibutyl 2,2,3,3,4,4,5,5-octafluorohexanedioate.
What is the SMILES notation for dibutyl 2,2,3,3,4,4,5,5-octafluorohexanedioate?
The canonical SMILES for dibutyl 2,2,3,3,4,4,5,5-octafluorohexanedioate is CCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OCCCC.
What is the InChIKey of dibutyl 2,2,3,3,4,4,5,5-octafluorohexanedioate?
The InChIKey is SAEKRNBLBYHNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F8O4/c1-3-5-7-25-9(23)11(15,16)13(19,20)14(21,22)12(17,18)10(24)26-8-6-4-2/h3-8H2,1-2H3.
What are the key properties of dibutyl 2,2,3,3,4,4,5,5-octafluorohexanedioate?
dibutyl 2,2,3,3,4,4,5,5-octafluorohexanedioate has a molecular weight of 402.28 g/mol, XLogP of 4.21, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2,2,3,3,4,4,5,5-octafluorohexanedioate is sourced from PubChem (CID 14473835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).