1-O-(1-cyclopentylcyclopentyl) 4-O-(1-ethylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate

C21H30F4O4 — CID 58372447

IUPAC1-O-(1-cyclopentylcyclopentyl) 4-O-(1-ethylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate
SMILESCCC1(OC(=O)C(F)(F)C(F)(F)C(=O)OC2(C3CCCC3)CCCC2)CCCC1
InChIInChI=1S/C21H30F4O4/c1-2-18(11-5-6-12-18)28-16(26)20(22,23)21(24,25)17(27)29-19(13-7-8-14-19)15-9-3-4-10-15/h15H,2-14H2,1H3
InChIKeyQUAKSAGLRPOGCQ-UHFFFAOYSA-N
MW422.46 g/mol
LogP5.57
Rot. Bonds7

About 1-O-(1-cyclopentylcyclopentyl) 4-O-(1-ethylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate

1-O-(1-cyclopentylcyclopentyl) 4-O-(1-ethylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate (PubChem CID 58372447) has the molecular formula C21H30F4O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-O-(1-cyclopentylcyclopentyl) 4-O-(1-ethylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate.

Molecular Properties

Compound Name1-O-(1-cyclopentylcyclopentyl) 4-O-(1-ethylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate
PubChem CID58372447
Molecular FormulaC21H30F4O4
Molecular Weight422.46 g/mol
Exact Mass422.21
IUPAC Name1-O-(1-cyclopentylcyclopentyl) 4-O-(1-ethylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate
SMILESCCC1(OC(=O)C(F)(F)C(F)(F)C(=O)OC2(C3CCCC3)CCCC2)CCCC1
InChIInChI=1S/C21H30F4O4/c1-2-18(11-5-6-12-18)28-16(26)20(22,23)21(24,25)17(27)29-19(13-7-8-14-19)15-9-3-4-10-15/h15H,2-14H2,1H3
InChIKeyQUAKSAGLRPOGCQ-UHFFFAOYSA-N
XLogP5.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.46
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(1-cyclopentylcyclopentyl) 4-O-(1-ethylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate?
The IUPAC name of 1-O-(1-cyclopentylcyclopentyl) 4-O-(1-ethylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate (CID 58372447) is 1-O-(1-cyclopentylcyclopentyl) 4-O-(1-ethylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate.
What is the SMILES notation for 1-O-(1-cyclopentylcyclopentyl) 4-O-(1-ethylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate?
The canonical SMILES for 1-O-(1-cyclopentylcyclopentyl) 4-O-(1-ethylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate is CCC1(OC(=O)C(F)(F)C(F)(F)C(=O)OC2(C3CCCC3)CCCC2)CCCC1.
What is the InChIKey of 1-O-(1-cyclopentylcyclopentyl) 4-O-(1-ethylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate?
The InChIKey is QUAKSAGLRPOGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F4O4/c1-2-18(11-5-6-12-18)28-16(26)20(22,23)21(24,25)17(27)29-19(13-7-8-14-19)15-9-3-4-10-15/h15H,2-14H2,1H3.
What are the key properties of 1-O-(1-cyclopentylcyclopentyl) 4-O-(1-ethylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate?
1-O-(1-cyclopentylcyclopentyl) 4-O-(1-ethylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate has a molecular weight of 422.46 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-cyclopentylcyclopentyl) 4-O-(1-ethylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate is sourced from PubChem (CID 58372447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).