5-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate

C16H27F3O4 — CID 91693653

IUPAC5-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate
SMILESCC(COC(=O)CCCC(=O)OC(C)C(F)(F)F)CC(C)(C)C
InChIInChI=1S/C16H27F3O4/c1-11(9-15(3,4)5)10-22-13(20)7-6-8-14(21)23-12(2)16(17,18)19/h11-12H,6-10H2,1-5H3
InChIKeyVYEYVFHAYPBWEX-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.27
Rot. Bonds8

About 5-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate

5-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate (PubChem CID 91693653) has the molecular formula C16H27F3O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate.

Molecular Properties

Compound Name5-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate
PubChem CID91693653
Molecular FormulaC16H27F3O4
Molecular Weight340.38 g/mol
Exact Mass340.19
IUPAC Name5-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate
SMILESCC(COC(=O)CCCC(=O)OC(C)C(F)(F)F)CC(C)(C)C
InChIInChI=1S/C16H27F3O4/c1-11(9-15(3,4)5)10-22-13(20)7-6-8-14(21)23-12(2)16(17,18)19/h11-12H,6-10H2,1-5H3
InChIKeyVYEYVFHAYPBWEX-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate?
The IUPAC name of 5-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate (CID 91693653) is 5-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate.
What is the SMILES notation for 5-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate?
The canonical SMILES for 5-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate is CC(COC(=O)CCCC(=O)OC(C)C(F)(F)F)CC(C)(C)C.
What is the InChIKey of 5-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate?
The InChIKey is VYEYVFHAYPBWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3O4/c1-11(9-15(3,4)5)10-22-13(20)7-6-8-14(21)23-12(2)16(17,18)19/h11-12H,6-10H2,1-5H3.
What are the key properties of 5-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate?
5-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate has a molecular weight of 340.38 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(1,1,1-trifluoropropan-2-yl) 1-O-(2,4,4-trimethylpentyl) pentanedioate is sourced from PubChem (CID 91693653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).