1-O-(3-methylbut-3-enyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C13H19F3O4 — CID 91694488

IUPAC1-O-(3-methylbut-3-enyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESC=C(C)CCOC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C13H19F3O4/c1-9(2)7-8-19-11(17)5-4-6-12(18)20-10(3)13(14,15)16/h10H,1,4-8H2,2-3H3
InChIKeySQXDMKAVRWMXGU-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.16
Rot. Bonds8

About 1-O-(3-methylbut-3-enyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

1-O-(3-methylbut-3-enyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91694488) has the molecular formula C13H19F3O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-O-(3-methylbut-3-enyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-3-enyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91694488
Molecular FormulaC13H19F3O4
Molecular Weight296.28 g/mol
Exact Mass296.12
IUPAC Name1-O-(3-methylbut-3-enyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESC=C(C)CCOC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C13H19F3O4/c1-9(2)7-8-19-11(17)5-4-6-12(18)20-10(3)13(14,15)16/h10H,1,4-8H2,2-3H3
InChIKeySQXDMKAVRWMXGU-UHFFFAOYSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.16
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-(3-methylbut-3-enyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-(3-methylbut-3-enyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91694488) is 1-O-(3-methylbut-3-enyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(3-methylbut-3-enyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(3-methylbut-3-enyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is C=C(C)CCOC(=O)CCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-(3-methylbut-3-enyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is SQXDMKAVRWMXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O4/c1-9(2)7-8-19-11(17)5-4-6-12(18)20-10(3)13(14,15)16/h10H,1,4-8H2,2-3H3.
What are the key properties of 1-O-(3-methylbut-3-enyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-(3-methylbut-3-enyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 296.28 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbut-3-enyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91694488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).