oxolan-2-ylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate

C9H9F7O3 — CID 551224

IUPACoxolan-2-ylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCC1CCCO1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F7O3/c10-7(11,8(12,13)9(14,15)16)6(17)19-4-5-2-1-3-18-5/h5H,1-4H2
InChIKeyPPCKTBCONSTEDT-UHFFFAOYSA-N
MW298.15 g/mol
LogP2.54
Rot. Bonds4

About oxolan-2-ylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate

oxolan-2-ylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 551224) has the molecular formula C9H9F7O3 and a molecular weight of 298.15 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID551224
Molecular FormulaC9H9F7O3
Molecular Weight298.15 g/mol
Exact Mass298.04
IUPAC Nameoxolan-2-ylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCC1CCCO1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F7O3/c10-7(11,8(12,13)9(14,15)16)6(17)19-4-5-2-1-3-18-5/h5H,1-4H2
InChIKeyPPCKTBCONSTEDT-UHFFFAOYSA-N
XLogP2.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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, 2,2,3,3,4,4,5,5-octafluoropentyl tetrahydrofurfuryl ester
CID 91695631
Heptafluorobutyric acid, cyclopentyl ester
CID 550034
(Tetrahydro-2-furanyl)methyl 2,2,2-trifluoroacetate
CID 551258
4,4,5,5,5-Pentafluoropentyl tetrahydro-2-furanylmethyl succinate
CID 44827893
[Difluoro-(2,3,3,4,4,5,5-heptafluorooxolan-2-yl)methyl] 3,3,3-trifluoropropanoate
CID 21015220
[Difluoro-(2,3,3,5,5-pentafluorooxolan-2-yl)methyl] 3,3,3-trifluoropropanoate
CID 21015221
(5-Oxooxolan-2-yl)methyl 2,2-difluoroacetate
CID 58225909
Oxolan-2-ylmethyl 2,2-difluoropropanoate
CID 58391826
(5-Oxooxolan-2-yl)methyl 2,2-difluoropropanoate
CID 59602483
Oxolan-2-ylmethyl 3,3,3-trifluoropropanoate
CID 59816201
Oxolan-2-ylmethyl 2,3,3,3-tetrafluoro-2-(2-fluoroethoxy)propanoate
CID 60029392

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of oxolan-2-ylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 551224) is oxolan-2-ylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for oxolan-2-ylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for oxolan-2-ylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OCC1CCCO1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of oxolan-2-ylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is PPCKTBCONSTEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F7O3/c10-7(11,8(12,13)9(14,15)16)6(17)19-4-5-2-1-3-18-5/h5H,1-4H2.
What are the key properties of oxolan-2-ylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
oxolan-2-ylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 298.15 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 551224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).