2-methylhexan-3-yl 2,2,3,3,3-pentafluoropropanoate

C10H15F5O2 — CID 91692429

IUPAC2-methylhexan-3-yl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCC(OC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C10H15F5O2/c1-4-5-7(6(2)3)17-8(16)9(11,12)10(13,14)15/h6-7H,4-5H2,1-3H3
InChIKeyXXYSQNWSJDONOS-UHFFFAOYSA-N
MW262.22 g/mol
LogP3.55
Rot. Bonds5

About 2-methylhexan-3-yl 2,2,3,3,3-pentafluoropropanoate

2-methylhexan-3-yl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91692429) has the molecular formula C10H15F5O2 and a molecular weight of 262.22 g/mol. Its IUPAC name is 2-methylhexan-3-yl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name2-methylhexan-3-yl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91692429
Molecular FormulaC10H15F5O2
Molecular Weight262.22 g/mol
Exact Mass262.10
IUPAC Name2-methylhexan-3-yl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCC(OC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C10H15F5O2/c1-4-5-7(6(2)3)17-8(16)9(11,12)10(13,14)15/h6-7H,4-5H2,1-3H3
InChIKeyXXYSQNWSJDONOS-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-methylhexan-3-yl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of 2-methylhexan-3-yl 2,2,3,3,3-pentafluoropropanoate (CID 91692429) is 2-methylhexan-3-yl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for 2-methylhexan-3-yl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for 2-methylhexan-3-yl 2,2,3,3,3-pentafluoropropanoate is CCCC(OC(=O)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of 2-methylhexan-3-yl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is XXYSQNWSJDONOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F5O2/c1-4-5-7(6(2)3)17-8(16)9(11,12)10(13,14)15/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-methylhexan-3-yl 2,2,3,3,3-pentafluoropropanoate?
2-methylhexan-3-yl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 262.22 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexan-3-yl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91692429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).