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

C15H25F3O5 — CID 91692301

IUPAC1-O-(5-methoxy-3-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCOCCC(C)CCOC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C15H25F3O5/c1-11(7-9-21-3)8-10-22-13(19)5-4-6-14(20)23-12(2)15(16,17)18/h11-12H,4-10H2,1-3H3
InChIKeyAENBGEZITJXMQF-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.26
Rot. Bonds11

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

1-O-(5-methoxy-3-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91692301) has the molecular formula C15H25F3O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 1-O-(5-methoxy-3-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(5-methoxy-3-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91692301
Molecular FormulaC15H25F3O5
Molecular Weight342.35 g/mol
Exact Mass342.17
IUPAC Name1-O-(5-methoxy-3-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCOCCC(C)CCOC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C15H25F3O5/c1-11(7-9-21-3)8-10-22-13(19)5-4-6-14(20)23-12(2)15(16,17)18/h11-12H,4-10H2,1-3H3
InChIKeyAENBGEZITJXMQF-UHFFFAOYSA-N
XLogP3.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-(5-methoxy-3-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-(5-methoxy-3-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91692301) is 1-O-(5-methoxy-3-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(5-methoxy-3-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(5-methoxy-3-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is COCCC(C)CCOC(=O)CCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-(5-methoxy-3-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is AENBGEZITJXMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3O5/c1-11(7-9-21-3)8-10-22-13(19)5-4-6-14(20)23-12(2)15(16,17)18/h11-12H,4-10H2,1-3H3.
What are the key properties of 1-O-(5-methoxy-3-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-(5-methoxy-3-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 342.35 g/mol, XLogP of 3.26, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(5-methoxy-3-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91692301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).