1-O-[(E)-oct-3-en-2-yl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C16H25F3O4 — CID 91734371

IUPAC1-O-[(E)-oct-3-en-2-yl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCCCC/C=C/C(C)OC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C16H25F3O4/c1-4-5-6-7-9-12(2)22-14(20)10-8-11-15(21)23-13(3)16(17,18)19/h7,9,12-13H,4-6,8,10-11H2,1-3H3/b9-7+
InChIKeyPBYLROOOKDHVAP-VQHVLOKHSA-N
MW338.37 g/mol
LogP4.33
Rot. Bonds10

About 1-O-[(E)-oct-3-en-2-yl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

1-O-[(E)-oct-3-en-2-yl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91734371) has the molecular formula C16H25F3O4 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-O-[(E)-oct-3-en-2-yl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-oct-3-en-2-yl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91734371
Molecular FormulaC16H25F3O4
Molecular Weight338.37 g/mol
Exact Mass338.17
IUPAC Name1-O-[(E)-oct-3-en-2-yl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCCCC/C=C/C(C)OC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C16H25F3O4/c1-4-5-6-7-9-12(2)22-14(20)10-8-11-15(21)23-13(3)16(17,18)19/h7,9,12-13H,4-6,8,10-11H2,1-3H3/b9-7+
InChIKeyPBYLROOOKDHVAP-VQHVLOKHSA-N
XLogP4.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-oct-3-en-2-yl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-[(E)-oct-3-en-2-yl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91734371) is 1-O-[(E)-oct-3-en-2-yl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-[(E)-oct-3-en-2-yl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-[(E)-oct-3-en-2-yl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CCCC/C=C/C(C)OC(=O)CCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-[(E)-oct-3-en-2-yl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is PBYLROOOKDHVAP-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H25F3O4/c1-4-5-6-7-9-12(2)22-14(20)10-8-11-15(21)23-13(3)16(17,18)19/h7,9,12-13H,4-6,8,10-11H2,1-3H3/b9-7+.
What are the key properties of 1-O-[(E)-oct-3-en-2-yl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-[(E)-oct-3-en-2-yl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 338.37 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-oct-3-en-2-yl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91734371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).