1-O-(oxolan-2-ylmethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

C12H17F3O5 — CID 91695862

IUPAC1-O-(oxolan-2-ylmethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(OC(=O)CCC(=O)OCC1CCCO1)C(F)(F)F
InChIInChI=1S/C12H17F3O5/c1-8(12(13,14)15)20-11(17)5-4-10(16)19-7-9-3-2-6-18-9/h8-9H,2-7H2,1H3
InChIKeyROFPXNSZHQLGJT-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.98
Rot. Bonds6

About 1-O-(oxolan-2-ylmethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

1-O-(oxolan-2-ylmethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91695862) has the molecular formula C12H17F3O5 and a molecular weight of 298.26 g/mol. Its IUPAC name is 1-O-(oxolan-2-ylmethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-(oxolan-2-ylmethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91695862
Molecular FormulaC12H17F3O5
Molecular Weight298.26 g/mol
Exact Mass298.10
IUPAC Name1-O-(oxolan-2-ylmethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(OC(=O)CCC(=O)OCC1CCCO1)C(F)(F)F
InChIInChI=1S/C12H17F3O5/c1-8(12(13,14)15)20-11(17)5-4-10(16)19-7-9-3-2-6-18-9/h8-9H,2-7H2,1H3
InChIKeyROFPXNSZHQLGJT-UHFFFAOYSA-N
XLogP1.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-(oxolan-2-ylmethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 1-O-(oxolan-2-ylmethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91695862) is 1-O-(oxolan-2-ylmethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-(oxolan-2-ylmethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 1-O-(oxolan-2-ylmethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is CC(OC(=O)CCC(=O)OCC1CCCO1)C(F)(F)F.
What is the InChIKey of 1-O-(oxolan-2-ylmethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is ROFPXNSZHQLGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O5/c1-8(12(13,14)15)20-11(17)5-4-10(16)19-7-9-3-2-6-18-9/h8-9H,2-7H2,1H3.
What are the key properties of 1-O-(oxolan-2-ylmethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
1-O-(oxolan-2-ylmethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 298.26 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(oxolan-2-ylmethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91695862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).