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

C14H23F3O4 — CID 91734329

IUPAC5-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCCCC(CC)OC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C14H23F3O4/c1-4-7-11(5-2)21-13(19)9-6-8-12(18)20-10(3)14(15,16)17/h10-11H,4-9H2,1-3H3
InChIKeyZPKTUSIMPAUJHL-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.77
Rot. Bonds9

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

5-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91734329) has the molecular formula C14H23F3O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 5-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name5-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91734329
Molecular FormulaC14H23F3O4
Molecular Weight312.33 g/mol
Exact Mass312.15
IUPAC Name5-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCCCC(CC)OC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C14H23F3O4/c1-4-7-11(5-2)21-13(19)9-6-8-12(18)20-10(3)14(15,16)17/h10-11H,4-9H2,1-3H3
InChIKeyZPKTUSIMPAUJHL-UHFFFAOYSA-N
XLogP3.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 5-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91734329) is 5-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 5-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 5-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CCCC(CC)OC(=O)CCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 5-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is ZPKTUSIMPAUJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O4/c1-4-7-11(5-2)21-13(19)9-6-8-12(18)20-10(3)14(15,16)17/h10-11H,4-9H2,1-3H3.
What are the key properties of 5-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
5-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 312.33 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91734329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).