1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C18H27F3O4 — CID 91694942

IUPAC1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C18H27F3O4/c1-13(2)7-5-8-14(3)11-12-24-16(22)9-6-10-17(23)25-15(4)18(19,20)21/h7,11,15H,5-6,8-10,12H2,1-4H3/b14-11+
InChIKeyZYDFPRXBORYNFO-SDNWHVSQSA-N
MW364.40 g/mol
LogP4.89
Rot. Bonds10

About 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91694942) has the molecular formula C18H27F3O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91694942
Molecular FormulaC18H27F3O4
Molecular Weight364.40 g/mol
Exact Mass364.19
IUPAC Name1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C18H27F3O4/c1-13(2)7-5-8-14(3)11-12-24-16(22)9-6-10-17(23)25-15(4)18(19,20)21/h7,11,15H,5-6,8-10,12H2,1-4H3/b14-11+
InChIKeyZYDFPRXBORYNFO-SDNWHVSQSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91694942) is 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CC(C)=CCC/C(C)=C/COC(=O)CCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is ZYDFPRXBORYNFO-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H27F3O4/c1-13(2)7-5-8-14(3)11-12-24-16(22)9-6-10-17(23)25-15(4)18(19,20)21/h7,11,15H,5-6,8-10,12H2,1-4H3/b14-11+.
What are the key properties of 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 364.40 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91694942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).