2-(1,4-dioxospiro[4.5]decan-10-yl)ethyl 2,2,2-trifluoroacetate

C14H17F3O4 — CID 13240828

IUPAC2-(1,4-dioxospiro[4.5]decan-10-yl)ethyl 2,2,2-trifluoroacetate
SMILESO=C(OCCC1CCCCC12C(=O)CCC2=O)C(F)(F)F
InChIInChI=1S/C14H17F3O4/c15-14(16,17)12(20)21-8-6-9-3-1-2-7-13(9)10(18)4-5-11(13)19/h9H,1-8H2
InChIKeyBJWWSDJARWHNLY-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.59
Rot. Bonds3

About 2-(1,4-dioxospiro[4.5]decan-10-yl)ethyl 2,2,2-trifluoroacetate

2-(1,4-dioxospiro[4.5]decan-10-yl)ethyl 2,2,2-trifluoroacetate (PubChem CID 13240828) has the molecular formula C14H17F3O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is 2-(1,4-dioxospiro[4.5]decan-10-yl)ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(1,4-dioxospiro[4.5]decan-10-yl)ethyl 2,2,2-trifluoroacetate
PubChem CID13240828
Molecular FormulaC14H17F3O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC Name2-(1,4-dioxospiro[4.5]decan-10-yl)ethyl 2,2,2-trifluoroacetate
SMILESO=C(OCCC1CCCCC12C(=O)CCC2=O)C(F)(F)F
InChIInChI=1S/C14H17F3O4/c15-14(16,17)12(20)21-8-6-9-3-1-2-7-13(9)10(18)4-5-11(13)19/h9H,1-8H2
InChIKeyBJWWSDJARWHNLY-UHFFFAOYSA-N
XLogP2.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.59
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 2-(1,4-dioxospiro[4.5]decan-10-yl)ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-(1,4-dioxospiro[4.5]decan-10-yl)ethyl 2,2,2-trifluoroacetate (CID 13240828) is 2-(1,4-dioxospiro[4.5]decan-10-yl)ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(1,4-dioxospiro[4.5]decan-10-yl)ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-(1,4-dioxospiro[4.5]decan-10-yl)ethyl 2,2,2-trifluoroacetate is O=C(OCCC1CCCCC12C(=O)CCC2=O)C(F)(F)F.
What is the InChIKey of 2-(1,4-dioxospiro[4.5]decan-10-yl)ethyl 2,2,2-trifluoroacetate?
The InChIKey is BJWWSDJARWHNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O4/c15-14(16,17)12(20)21-8-6-9-3-1-2-7-13(9)10(18)4-5-11(13)19/h9H,1-8H2.
What are the key properties of 2-(1,4-dioxospiro[4.5]decan-10-yl)ethyl 2,2,2-trifluoroacetate?
2-(1,4-dioxospiro[4.5]decan-10-yl)ethyl 2,2,2-trifluoroacetate has a molecular weight of 306.28 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxospiro[4.5]decan-10-yl)ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 13240828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).