1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate

C15H22F6O4 — CID 91691471

IUPAC1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate
SMILESCC(C)CCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C15H22F6O4/c1-9(2)6-5-7-24-11(22)13(3,4)12(23)25-8-14(17,18)10(16)15(19,20)21/h9-10H,5-8H2,1-4H3
InChIKeyFBHBTURQMRQIRJ-UHFFFAOYSA-N
MW380.33 g/mol
LogP4.07
Rot. Bonds9

About 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate

1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate (PubChem CID 91691471) has the molecular formula C15H22F6O4 and a molecular weight of 380.33 g/mol. Its IUPAC name is 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate
PubChem CID91691471
Molecular FormulaC15H22F6O4
Molecular Weight380.33 g/mol
Exact Mass380.14
IUPAC Name1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate
SMILESCC(C)CCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C15H22F6O4/c1-9(2)6-5-7-24-11(22)13(3,4)12(23)25-8-14(17,18)10(16)15(19,20)21/h9-10H,5-8H2,1-4H3
InChIKeyFBHBTURQMRQIRJ-UHFFFAOYSA-N
XLogP4.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate (CID 91691471) is 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate is CC(C)CCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate?
The InChIKey is FBHBTURQMRQIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F6O4/c1-9(2)6-5-7-24-11(22)13(3,4)12(23)25-8-14(17,18)10(16)15(19,20)21/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate?
1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate has a molecular weight of 380.33 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91691471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).