[6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl]methyl 4,4-dimethylpentanoate

C23H25F5O5 — CID 89078929

IUPAC[6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl]methyl 4,4-dimethylpentanoate
SMILESCC(C)(C)CCC(=O)OCc1ccc2cc(OCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1
InChIInChI=1S/C23H25F5O5/c1-21(2,3)9-8-19(29)32-12-15-4-5-17-11-18(7-6-16(17)10-15)31-13-20(30)33-14-22(24,25)23(26,27)28/h4-7,10-11H,8-9,12-14H2,1-3H3
InChIKeyKJOLRVMMTSWNQN-UHFFFAOYSA-N
MW476.44 g/mol
LogP5.83
Rot. Bonds9

About [6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl]methyl 4,4-dimethylpentanoate

[6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl]methyl 4,4-dimethylpentanoate (PubChem CID 89078929) has the molecular formula C23H25F5O5 and a molecular weight of 476.44 g/mol. Its IUPAC name is [6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl]methyl 4,4-dimethylpentanoate.

Molecular Properties

Compound Name[6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl]methyl 4,4-dimethylpentanoate
PubChem CID89078929
Molecular FormulaC23H25F5O5
Molecular Weight476.44 g/mol
Exact Mass476.16
IUPAC Name[6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl]methyl 4,4-dimethylpentanoate
SMILESCC(C)(C)CCC(=O)OCc1ccc2cc(OCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1
InChIInChI=1S/C23H25F5O5/c1-21(2,3)9-8-19(29)32-12-15-4-5-17-11-18(7-6-16(17)10-15)31-13-20(30)33-14-22(24,25)23(26,27)28/h4-7,10-11H,8-9,12-14H2,1-3H3
InChIKeyKJOLRVMMTSWNQN-UHFFFAOYSA-N
XLogP5.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl]methyl 4,4-dimethylpentanoate?
The IUPAC name of [6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl]methyl 4,4-dimethylpentanoate (CID 89078929) is [6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl]methyl 4,4-dimethylpentanoate.
What is the SMILES notation for [6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl]methyl 4,4-dimethylpentanoate?
The canonical SMILES for [6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl]methyl 4,4-dimethylpentanoate is CC(C)(C)CCC(=O)OCc1ccc2cc(OCC(=O)OCC(F)(F)C(F)(F)F)ccc2c1.
What is the InChIKey of [6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl]methyl 4,4-dimethylpentanoate?
The InChIKey is KJOLRVMMTSWNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5O5/c1-21(2,3)9-8-19(29)32-12-15-4-5-17-11-18(7-6-16(17)10-15)31-13-20(30)33-14-22(24,25)23(26,27)28/h4-7,10-11H,8-9,12-14H2,1-3H3.
What are the key properties of [6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl]methyl 4,4-dimethylpentanoate?
[6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl]methyl 4,4-dimethylpentanoate has a molecular weight of 476.44 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-oxo-2-(2,2,3,3,3-pentafluoropropoxy)ethoxy]naphthalen-2-yl]methyl 4,4-dimethylpentanoate is sourced from PubChem (CID 89078929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).