1-O-(3-methylbutan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C13H21F3O4 — CID 91734321

IUPAC1-O-(3-methylbutan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(C)C(C)OC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C13H21F3O4/c1-8(2)9(3)19-11(17)6-5-7-12(18)20-10(4)13(14,15)16/h8-10H,5-7H2,1-4H3
InChIKeyAECVNMPEENMVGG-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.24
Rot. Bonds7

About 1-O-(3-methylbutan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

1-O-(3-methylbutan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91734321) has the molecular formula C13H21F3O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-O-(3-methylbutan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(3-methylbutan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91734321
Molecular FormulaC13H21F3O4
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Name1-O-(3-methylbutan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(C)C(C)OC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C13H21F3O4/c1-8(2)9(3)19-11(17)6-5-7-12(18)20-10(4)13(14,15)16/h8-10H,5-7H2,1-4H3
InChIKeyAECVNMPEENMVGG-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylbutan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-(3-methylbutan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91734321) is 1-O-(3-methylbutan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(3-methylbutan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(3-methylbutan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CC(C)C(C)OC(=O)CCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-(3-methylbutan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is AECVNMPEENMVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O4/c1-8(2)9(3)19-11(17)6-5-7-12(18)20-10(4)13(14,15)16/h8-10H,5-7H2,1-4H3.
What are the key properties of 1-O-(3-methylbutan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-(3-methylbutan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 298.30 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbutan-2-yl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91734321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).