5-O-heptan-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C15H25F3O4 — CID 91734328

IUPAC5-O-heptan-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCCCC(CCC)OC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C15H25F3O4/c1-4-7-12(8-5-2)22-14(20)10-6-9-13(19)21-11(3)15(16,17)18/h11-12H,4-10H2,1-3H3
InChIKeyYRMQFQTVQVFIFS-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.16
Rot. Bonds10

About 5-O-heptan-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

5-O-heptan-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91734328) has the molecular formula C15H25F3O4 and a molecular weight of 326.36 g/mol. Its IUPAC name is 5-O-heptan-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name5-O-heptan-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91734328
Molecular FormulaC15H25F3O4
Molecular Weight326.36 g/mol
Exact Mass326.17
IUPAC Name5-O-heptan-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCCCC(CCC)OC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C15H25F3O4/c1-4-7-12(8-5-2)22-14(20)10-6-9-13(19)21-11(3)15(16,17)18/h11-12H,4-10H2,1-3H3
InChIKeyYRMQFQTVQVFIFS-UHFFFAOYSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-O-heptan-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 5-O-heptan-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91734328) is 5-O-heptan-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 5-O-heptan-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 5-O-heptan-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CCCC(CCC)OC(=O)CCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 5-O-heptan-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is YRMQFQTVQVFIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3O4/c1-4-7-12(8-5-2)22-14(20)10-6-9-13(19)21-11(3)15(16,17)18/h11-12H,4-10H2,1-3H3.
What are the key properties of 5-O-heptan-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
5-O-heptan-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 326.36 g/mol, XLogP of 4.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-heptan-4-yl 1-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91734328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).