1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

C17H25F3O4 — CID 91700325

IUPAC1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(C)=CCC/C(C)=C\COC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C17H25F3O4/c1-12(2)6-5-7-13(3)10-11-23-15(21)8-9-16(22)24-14(4)17(18,19)20/h6,10,14H,5,7-9,11H2,1-4H3/b13-10-
InChIKeyXSNRVDTXUWIVPF-RAXLEYEMSA-N
MW350.38 g/mol
LogP4.50
Rot. Bonds9

About 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91700325) has the molecular formula C17H25F3O4 and a molecular weight of 350.38 g/mol. Its IUPAC name is 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91700325
Molecular FormulaC17H25F3O4
Molecular Weight350.38 g/mol
Exact Mass350.17
IUPAC Name1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(C)=CCC/C(C)=C\COC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C17H25F3O4/c1-12(2)6-5-7-13(3)10-11-23-15(21)8-9-16(22)24-14(4)17(18,19)20/h6,10,14H,5,7-9,11H2,1-4H3/b13-10-
InChIKeyXSNRVDTXUWIVPF-RAXLEYEMSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 54.50
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-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91700325) is 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is CC(C)=CCC/C(C)=C\COC(=O)CCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is XSNRVDTXUWIVPF-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H25F3O4/c1-12(2)6-5-7-13(3)10-11-23-15(21)8-9-16(22)24-14(4)17(18,19)20/h6,10,14H,5,7-9,11H2,1-4H3/b13-10-.
What are the key properties of 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 350.38 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91700325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).