cyclopentyl 2,2,3,3,4,4,4-heptafluorobutanoate

C9H9F7O2 — CID 550034

IUPACcyclopentyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OC1CCCC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F7O2/c10-7(11,8(12,13)9(14,15)16)6(17)18-5-3-1-2-4-5/h5H,1-4H2
InChIKeyVBSVARPICXSGHI-UHFFFAOYSA-N
MW282.16 g/mol
LogP3.31
Rot. Bonds3

About cyclopentyl 2,2,3,3,4,4,4-heptafluorobutanoate

cyclopentyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 550034) has the molecular formula C9H9F7O2 and a molecular weight of 282.16 g/mol. Its IUPAC name is cyclopentyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Namecyclopentyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID550034
Molecular FormulaC9H9F7O2
Molecular Weight282.16 g/mol
Exact Mass282.05
IUPAC Namecyclopentyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OC1CCCC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F7O2/c10-7(11,8(12,13)9(14,15)16)6(17)18-5-3-1-2-4-5/h5H,1-4H2
InChIKeyVBSVARPICXSGHI-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.16
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Heptafluorobutyric acid, n-pentyl ester
CID 521107
Heptafluorobutyric acid, 2-pentyl ester
CID 537756
3-Hexanol, heptafluorobutyrate
CID 91692403
3-Heptanol, heptafluorobutyrate
CID 91694671
2-Pentanol, pentafluoropropionate
CID 91710262
2-Hexanol, pentafluoropropionate
CID 91710304
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
Cyclopentyl trifluoroacetate
CID 522379
Heptafluorobutyric acid, 2-butyl ester
CID 545206
Heptafluorobutyric acid, 2-tetrahydrofurylmethyl ester
CID 551224
Heptafluorobutyric acid, cyclohexyl ester
CID 557560

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of cyclopentyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 550034) is cyclopentyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for cyclopentyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for cyclopentyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OC1CCCC1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of cyclopentyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is VBSVARPICXSGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F7O2/c10-7(11,8(12,13)9(14,15)16)6(17)18-5-3-1-2-4-5/h5H,1-4H2.
What are the key properties of cyclopentyl 2,2,3,3,4,4,4-heptafluorobutanoate?
cyclopentyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 282.16 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 550034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).