4-O-(2,4-dimethylpentan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate

C14H23F3O4 — CID 91732389

IUPAC4-O-(2,4-dimethylpentan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(C)C(OC(=O)CCC(=O)OC(C)C(F)(F)F)C(C)C
InChIInChI=1S/C14H23F3O4/c1-8(2)13(9(3)4)21-12(19)7-6-11(18)20-10(5)14(15,16)17/h8-10,13H,6-7H2,1-5H3
InChIKeyXSIGMHWSUFXFCF-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.48
Rot. Bonds7

About 4-O-(2,4-dimethylpentan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate

4-O-(2,4-dimethylpentan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91732389) has the molecular formula C14H23F3O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 4-O-(2,4-dimethylpentan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name4-O-(2,4-dimethylpentan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91732389
Molecular FormulaC14H23F3O4
Molecular Weight312.33 g/mol
Exact Mass312.15
IUPAC Name4-O-(2,4-dimethylpentan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(C)C(OC(=O)CCC(=O)OC(C)C(F)(F)F)C(C)C
InChIInChI=1S/C14H23F3O4/c1-8(2)13(9(3)4)21-12(19)7-6-11(18)20-10(5)14(15,16)17/h8-10,13H,6-7H2,1-5H3
InChIKeyXSIGMHWSUFXFCF-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2,4-dimethylpentan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 4-O-(2,4-dimethylpentan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91732389) is 4-O-(2,4-dimethylpentan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 4-O-(2,4-dimethylpentan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 4-O-(2,4-dimethylpentan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate is CC(C)C(OC(=O)CCC(=O)OC(C)C(F)(F)F)C(C)C.
What is the InChIKey of 4-O-(2,4-dimethylpentan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is XSIGMHWSUFXFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O4/c1-8(2)13(9(3)4)21-12(19)7-6-11(18)20-10(5)14(15,16)17/h8-10,13H,6-7H2,1-5H3.
What are the key properties of 4-O-(2,4-dimethylpentan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
4-O-(2,4-dimethylpentan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 312.33 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,4-dimethylpentan-3-yl) 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91732389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).