1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate

C13H14F6O4 — CID 58591889

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
SMILESCC(=O)CCC1(C(=O)OC(C(F)(F)F)C(F)(F)F)CCCC1=O
InChIInChI=1S/C13H14F6O4/c1-7(20)4-6-11(5-2-3-8(11)21)10(22)23-9(12(14,15)16)13(17,18)19/h9H,2-6H2,1H3
InChIKeyGIYWXPKDEVAXRH-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.13
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate (PubChem CID 58591889) has the molecular formula C13H14F6O4 and a molecular weight of 348.24 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
PubChem CID58591889
Molecular FormulaC13H14F6O4
Molecular Weight348.24 g/mol
Exact Mass348.08
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
SMILESCC(=O)CCC1(C(=O)OC(C(F)(F)F)C(F)(F)F)CCCC1=O
InChIInChI=1S/C13H14F6O4/c1-7(20)4-6-11(5-2-3-8(11)21)10(22)23-9(12(14,15)16)13(17,18)19/h9H,2-6H2,1H3
InChIKeyGIYWXPKDEVAXRH-UHFFFAOYSA-N
XLogP3.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate (CID 58591889) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate is CC(=O)CCC1(C(=O)OC(C(F)(F)F)C(F)(F)F)CCCC1=O.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The InChIKey is GIYWXPKDEVAXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6O4/c1-7(20)4-6-11(5-2-3-8(11)21)10(22)23-9(12(14,15)16)13(17,18)19/h9H,2-6H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate has a molecular weight of 348.24 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 58591889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).