1-O-hexyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate

C16H27F3O4 — CID 91691986

IUPAC1-O-hexyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate
SMILESCCCCCCOC(=O)C(CC)(CC)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C16H27F3O4/c1-5-8-9-10-11-22-13(20)15(6-2,7-3)14(21)23-12(4)16(17,18)19/h12H,5-11H2,1-4H3
InChIKeyDMYOAENQOJHBPG-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.41
Rot. Bonds10

About 1-O-hexyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate

1-O-hexyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate (PubChem CID 91691986) has the molecular formula C16H27F3O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-O-hexyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-hexyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate
PubChem CID91691986
Molecular FormulaC16H27F3O4
Molecular Weight340.38 g/mol
Exact Mass340.19
IUPAC Name1-O-hexyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate
SMILESCCCCCCOC(=O)C(CC)(CC)C(=O)OC(C)C(F)(F)F
InChIInChI=1S/C16H27F3O4/c1-5-8-9-10-11-22-13(20)15(6-2,7-3)14(21)23-12(4)16(17,18)19/h12H,5-11H2,1-4H3
InChIKeyDMYOAENQOJHBPG-UHFFFAOYSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.41
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-hexyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-hexyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate (CID 91691986) is 1-O-hexyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-hexyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-hexyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate is CCCCCCOC(=O)C(CC)(CC)C(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-hexyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate?
The InChIKey is DMYOAENQOJHBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3O4/c1-5-8-9-10-11-22-13(20)15(6-2,7-3)14(21)23-12(4)16(17,18)19/h12H,5-11H2,1-4H3.
What are the key properties of 1-O-hexyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate?
1-O-hexyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate has a molecular weight of 340.38 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 3-O-(1,1,1-trifluoropropan-2-yl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91691986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).