4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(oxolan-2-ylmethyl) butanedioate

C14H16F8O5 — CID 91695631

IUPAC4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(oxolan-2-ylmethyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC1CCCO1
InChIInChI=1S/C14H16F8O5/c15-11(16)13(19,20)14(21,22)12(17,18)7-27-10(24)4-3-9(23)26-6-8-2-1-5-25-8/h8,11H,1-7H2
InChIKeyPTAYAVGODXFTFN-UHFFFAOYSA-N
MW416.26 g/mol
LogP3.20
Rot. Bonds10

About 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(oxolan-2-ylmethyl) butanedioate

4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(oxolan-2-ylmethyl) butanedioate (PubChem CID 91695631) has the molecular formula C14H16F8O5 and a molecular weight of 416.26 g/mol. Its IUPAC name is 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(oxolan-2-ylmethyl) butanedioate.

Molecular Properties

Compound Name4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(oxolan-2-ylmethyl) butanedioate
PubChem CID91695631
Molecular FormulaC14H16F8O5
Molecular Weight416.26 g/mol
Exact Mass416.09
IUPAC Name4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(oxolan-2-ylmethyl) butanedioate
SMILESO=C(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC1CCCO1
InChIInChI=1S/C14H16F8O5/c15-11(16)13(19,20)14(21,22)12(17,18)7-27-10(24)4-3-9(23)26-6-8-2-1-5-25-8/h8,11H,1-7H2
InChIKeyPTAYAVGODXFTFN-UHFFFAOYSA-N
XLogP3.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Succinic acid, 2,2,3,3-tetrafluoropropyl tetrahydrofurfuryl ester
CID 91695630
Succinic acid, 1,1,1-trifluoroprop-2-yl tetrahydrofurfuryl ester
CID 91695862
Succinic acid, 2,2,3,3-tetrafluoropropyl cyclopentyl ester
CID 91734956
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl cyclopentyl ester
CID 91742268
Heptafluorobutyric acid, 2-tetrahydrofurylmethyl ester
CID 551224
4,4,5,5,5-Pentafluoropentyl tetrahydro-2-furanylmethyl succinate
CID 44827893
(5-Oxooxolan-2-yl)methyl 2,2-difluoroacetate
CID 58225909
(5-Oxooxolan-2-yl)methyl 2,2-difluoropropanoate
CID 59602483
Methyl 4-acetyloxy-5-(1,1-difluoroethoxy)pentanoate
CID 118261281
(4,4-Difluoro-3-propanoyloxyoxolan-2-yl)methyl propanoate
CID 156755734
Methyl 5-(1,1-difluoroethoxy)-4-ethoxypentanoate
CID 170248667
Methyl 4-acetyloxy-5-(1,1-difluoropropoxy)pentanoate
CID 174150818

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(oxolan-2-ylmethyl) butanedioate?
The IUPAC name of 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(oxolan-2-ylmethyl) butanedioate (CID 91695631) is 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(oxolan-2-ylmethyl) butanedioate.
What is the SMILES notation for 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(oxolan-2-ylmethyl) butanedioate?
The canonical SMILES for 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(oxolan-2-ylmethyl) butanedioate is O=C(CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)OCC1CCCO1.
What is the InChIKey of 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(oxolan-2-ylmethyl) butanedioate?
The InChIKey is PTAYAVGODXFTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F8O5/c15-11(16)13(19,20)14(21,22)12(17,18)7-27-10(24)4-3-9(23)26-6-8-2-1-5-25-8/h8,11H,1-7H2.
What are the key properties of 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(oxolan-2-ylmethyl) butanedioate?
4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(oxolan-2-ylmethyl) butanedioate has a molecular weight of 416.26 g/mol, XLogP of 3.20, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(oxolan-2-ylmethyl) butanedioate is sourced from PubChem (CID 91695631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).