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

C13H21F3O4 — CID 91695589

IUPAC1-O-(3-methylbutyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(C)CCOC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C13H21F3O4/c1-9(2)7-8-19-11(17)5-4-6-12(18)20-10(3)13(14,15)16/h9-10H,4-8H2,1-3H3
InChIKeyQIEVGBQSEDRTBQ-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.24
Rot. Bonds8

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

1-O-(3-methylbutyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91695589) has the molecular formula C13H21F3O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-O-(3-methylbutyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(3-methylbutyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91695589
Molecular FormulaC13H21F3O4
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Name1-O-(3-methylbutyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(C)CCOC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C13H21F3O4/c1-9(2)7-8-19-11(17)5-4-6-12(18)20-10(3)13(14,15)16/h9-10H,4-8H2,1-3H3
InChIKeyQIEVGBQSEDRTBQ-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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-methylbutyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-(3-methylbutyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91695589) is 1-O-(3-methylbutyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(3-methylbutyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(3-methylbutyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CC(C)CCOC(=O)CCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-(3-methylbutyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is QIEVGBQSEDRTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O4/c1-9(2)7-8-19-11(17)5-4-6-12(18)20-10(3)13(14,15)16/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-O-(3-methylbutyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-(3-methylbutyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 298.30 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbutyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91695589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).