1-O-(2-methylhexan-3-yl) 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate

C17H27F5O4 — CID 91740399

IUPAC1-O-(2-methylhexan-3-yl) 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate
SMILESCCCC(OC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C17H27F5O4/c1-6-9-12(11(4)5)26-14(24)15(7-2,8-3)13(23)25-10-16(18,19)17(20,21)22/h11-12H,6-10H2,1-5H3
InChIKeyXBLUODVGWMIYKE-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.90
Rot. Bonds10

About 1-O-(2-methylhexan-3-yl) 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate

1-O-(2-methylhexan-3-yl) 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate (PubChem CID 91740399) has the molecular formula C17H27F5O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is 1-O-(2-methylhexan-3-yl) 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2-methylhexan-3-yl) 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate
PubChem CID91740399
Molecular FormulaC17H27F5O4
Molecular Weight390.39 g/mol
Exact Mass390.18
IUPAC Name1-O-(2-methylhexan-3-yl) 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate
SMILESCCCC(OC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C17H27F5O4/c1-6-9-12(11(4)5)26-14(24)15(7-2,8-3)13(23)25-10-16(18,19)17(20,21)22/h11-12H,6-10H2,1-5H3
InChIKeyXBLUODVGWMIYKE-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylhexan-3-yl) 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2-methylhexan-3-yl) 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate (CID 91740399) is 1-O-(2-methylhexan-3-yl) 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2-methylhexan-3-yl) 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2-methylhexan-3-yl) 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate is CCCC(OC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of 1-O-(2-methylhexan-3-yl) 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate?
The InChIKey is XBLUODVGWMIYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F5O4/c1-6-9-12(11(4)5)26-14(24)15(7-2,8-3)13(23)25-10-16(18,19)17(20,21)22/h11-12H,6-10H2,1-5H3.
What are the key properties of 1-O-(2-methylhexan-3-yl) 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate?
1-O-(2-methylhexan-3-yl) 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate has a molecular weight of 390.39 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylhexan-3-yl) 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91740399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).