1-O-(3-methylbut-3-enyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

C15H18F8O4 — CID 91694491

IUPAC1-O-(3-methylbut-3-enyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESC=C(C)CCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H18F8O4/c1-9(2)6-7-26-10(24)4-3-5-11(25)27-8-13(18,19)15(22,23)14(20,21)12(16)17/h12H,1,3-8H2,2H3
InChIKeyUJLLPNIQBRGAEL-UHFFFAOYSA-N
MW414.29 g/mol
LogP4.38
Rot. Bonds12

About 1-O-(3-methylbut-3-enyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate

1-O-(3-methylbut-3-enyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (PubChem CID 91694491) has the molecular formula C15H18F8O4 and a molecular weight of 414.29 g/mol. Its IUPAC name is 1-O-(3-methylbut-3-enyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-3-enyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
PubChem CID91694491
Molecular FormulaC15H18F8O4
Molecular Weight414.29 g/mol
Exact Mass414.11
IUPAC Name1-O-(3-methylbut-3-enyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate
SMILESC=C(C)CCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H18F8O4/c1-9(2)6-7-26-10(24)4-3-5-11(25)27-8-13(18,19)15(22,23)14(20,21)12(16)17/h12H,1,3-8H2,2H3
InChIKeyUJLLPNIQBRGAEL-UHFFFAOYSA-N
XLogP4.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(3-methylbut-3-enyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate with MolForge

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Related Compounds

Glutaric acid, 2,2,3,3-tetrafluoropropyl cis-hex-3-enyl ester
CID 91697808
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl cis-hex-3-enyl ester
CID 91697809
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl but-3-en-1-yl ester
CID 91742858
Glutaric acid, di(3-methylbut-3-enyl) ester
CID 91694432
Ethyl 2-(2,3-dihydrofuran-4-yl)-2,2-difluoroacetate
CID 102177161
Glutaric acid, 1,1,1-trifluoroprop-2-yl 3-methylbut-3-en-1-yl ester
CID 91694488
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl trans-hex-3-enyl ester
CID 91697832
Glutaric acid, hepta-1,6-dien-4-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734355
Glutaric acid, hex-5-en-1-yl 2,2,3,3-tetrafluoropropyl ester
CID 91736434
Glutaric acid, 2,2,3,3-tetrafluoropropyl pent-4-en-2-yl ester
CID 91736584
Glutaric acid, hepta-1,6-dien-4-yl 2,2,3,3-tetrafluoropropyl ester
CID 91736589
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl pent-4-en-2-yl ester
CID 91742885

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylbut-3-enyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The IUPAC name of 1-O-(3-methylbut-3-enyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate (CID 91694491) is 1-O-(3-methylbut-3-enyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate.
What is the SMILES notation for 1-O-(3-methylbut-3-enyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The canonical SMILES for 1-O-(3-methylbut-3-enyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is C=C(C)CCOC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-O-(3-methylbut-3-enyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
The InChIKey is UJLLPNIQBRGAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F8O4/c1-9(2)6-7-26-10(24)4-3-5-11(25)27-8-13(18,19)15(22,23)14(20,21)12(16)17/h12H,1,3-8H2,2H3.
What are the key properties of 1-O-(3-methylbut-3-enyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate?
1-O-(3-methylbut-3-enyl) 5-O-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate has a molecular weight of 414.29 g/mol, XLogP of 4.38, 12 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-(2,2,3,3,4,4,5,5-octafluoropentyl) pentanedioate is sourced from PubChem (CID 91694491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).