1-O-[(E)-pent-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C13H19F3O4 — CID 91734302

IUPAC1-O-[(E)-pent-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC/C=C/COC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C13H19F3O4/c1-3-4-5-9-19-11(17)7-6-8-12(18)20-10(2)13(14,15)16/h4-5,10H,3,6-9H2,1-2H3/b5-4+
InChIKeyKKKVVKOMSZVLEC-SNAWJCMRSA-N
MW296.28 g/mol
LogP3.16
Rot. Bonds8

About 1-O-[(E)-pent-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

1-O-[(E)-pent-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91734302) has the molecular formula C13H19F3O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-O-[(E)-pent-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-pent-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91734302
Molecular FormulaC13H19F3O4
Molecular Weight296.28 g/mol
Exact Mass296.12
IUPAC Name1-O-[(E)-pent-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC/C=C/COC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C13H19F3O4/c1-3-4-5-9-19-11(17)7-6-8-12(18)20-10(2)13(14,15)16/h4-5,10H,3,6-9H2,1-2H3/b5-4+
InChIKeyKKKVVKOMSZVLEC-SNAWJCMRSA-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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Related Compounds

Glutaric acid, 3-methylbut-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91694918
Glutaric acid, 2,2,3,3-tetrafluoropropyl cis-hex-3-enyl ester
CID 91697808
Glutaric acid, hex-4-en-1-yl 2,2,3,3-tetrafluoropropyl ester
CID 91697810
Glutaric acid, hex-4-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91697833
Glutaric acid, hex-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734303
Glutaric acid, hexa-1,5-dien-3-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734353
Glutaric acid, 1,1,1-trifluoroprop-2-yl undec-2-enyl ester
CID 91734365
Glutaric acid, dodec-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734368
Glutaric acid, 1,1,1-trifluoroprop-2-yl oct-3-en-2-yl ester
CID 91734371
Glutaric acid, but-3-en-2-yl 2,2,3,3-tetrafluoropropyl ester
CID 91736436
Glutaric acid, 2,2,3,3-tetrafluoropropyl oct-3-en-2-yl ester
CID 91736561
Glutaric acid, 2,2,3,3-tetrafluoropropyl undec-2-enyl ester
CID 91736582

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-pent-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-[(E)-pent-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91734302) is 1-O-[(E)-pent-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-[(E)-pent-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-[(E)-pent-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CC/C=C/COC(=O)CCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-[(E)-pent-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is KKKVVKOMSZVLEC-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H19F3O4/c1-3-4-5-9-19-11(17)7-6-8-12(18)20-10(2)13(14,15)16/h4-5,10H,3,6-9H2,1-2H3/b5-4+.
What are the key properties of 1-O-[(E)-pent-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-[(E)-pent-2-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-[(E)-pent-2-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91734302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).