4-methylpentyl 2,2,3,3,3-pentafluoropropanoate

C9H13F5O2 — CID 91691470

IUPAC4-methylpentyl 2,2,3,3,3-pentafluoropropanoate
SMILESCC(C)CCCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F5O2/c1-6(2)4-3-5-16-7(15)8(10,11)9(12,13)14/h6H,3-5H2,1-2H3
InChIKeyLLJYIYXWRRSBMM-UHFFFAOYSA-N
MW248.19 g/mol
LogP3.16
Rot. Bonds5

About 4-methylpentyl 2,2,3,3,3-pentafluoropropanoate

4-methylpentyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91691470) has the molecular formula C9H13F5O2 and a molecular weight of 248.19 g/mol. Its IUPAC name is 4-methylpentyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name4-methylpentyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91691470
Molecular FormulaC9H13F5O2
Molecular Weight248.19 g/mol
Exact Mass248.08
IUPAC Name4-methylpentyl 2,2,3,3,3-pentafluoropropanoate
SMILESCC(C)CCCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F5O2/c1-6(2)4-3-5-16-7(15)8(10,11)9(12,13)14/h6H,3-5H2,1-2H3
InChIKeyLLJYIYXWRRSBMM-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of 4-methylpentyl 2,2,3,3,3-pentafluoropropanoate (CID 91691470) is 4-methylpentyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for 4-methylpentyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for 4-methylpentyl 2,2,3,3,3-pentafluoropropanoate is CC(C)CCCOC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-methylpentyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is LLJYIYXWRRSBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F5O2/c1-6(2)4-3-5-16-7(15)8(10,11)9(12,13)14/h6H,3-5H2,1-2H3.
What are the key properties of 4-methylpentyl 2,2,3,3,3-pentafluoropropanoate?
4-methylpentyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 248.19 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91691470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).