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

C14H18F6O4 — CID 91694917

IUPAC5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C14H18F6O4/c1-9(2)6-7-23-10(21)4-3-5-11(22)24-8-13(16,17)12(15)14(18,19)20/h6,12H,3-5,7-8H2,1-2H3
InChIKeyHWADNWRUFGLELM-UHFFFAOYSA-N
MW364.28 g/mol
LogP3.74
Rot. Bonds9

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

5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) pentanedioate (PubChem CID 91694917) has the molecular formula C14H18F6O4 and a molecular weight of 364.28 g/mol. Its IUPAC name is 5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) pentanedioate
PubChem CID91694917
Molecular FormulaC14H18F6O4
Molecular Weight364.28 g/mol
Exact Mass364.11
IUPAC Name5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C14H18F6O4/c1-9(2)6-7-23-10(21)4-3-5-11(22)24-8-13(16,17)12(15)14(18,19)20/h6,12H,3-5,7-8H2,1-2H3
InChIKeyHWADNWRUFGLELM-UHFFFAOYSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 53.74
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

1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91739714
5-O-(2,2-dichloroethyl) 1-O-(3-methylbut-2-enyl) pentanedioate
CID 91694909
1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(3-methylbutan-2-yl) butanedioate
CID 91739722
1-O-[(E)-hex-2-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91736587
4-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-tridec-2-ynyl butanedioate
CID 91739709
[(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate
CID 98041605
5-O-(2,2,3,3,3-pentafluoropropyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91727103
5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid
CID 87993792
2,2,3,4,4,4-hexafluorobutyl carbonochloridate
CID 112758175
1-O-[(E)-hex-3-enyl] 5-O-(3-methylbut-2-enyl) pentanedioate
CID 91694877
1-O-(3-methylbut-2-enyl) 5-O-(2,3,5-trichlorophenyl) pentanedioate
CID 91695101
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693

Frequently Asked Questions

What is the IUPAC name of 5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
The IUPAC name of 5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) pentanedioate (CID 91694917) is 5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) pentanedioate.
What is the SMILES notation for 5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
The canonical SMILES for 5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) pentanedioate is CC(C)=CCOC(=O)CCCC(=O)OCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
The InChIKey is HWADNWRUFGLELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O4/c1-9(2)6-7-23-10(21)4-3-5-11(22)24-8-13(16,17)12(15)14(18,19)20/h6,12H,3-5,7-8H2,1-2H3.
What are the key properties of 5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) pentanedioate?
5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) pentanedioate has a molecular weight of 364.28 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,2,3,4,4,4-hexafluorobutyl) 1-O-(3-methylbut-2-enyl) pentanedioate is sourced from PubChem (CID 91694917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).