2-methylpentyl 2,2,3,3,4,4,4-heptafluorobutanoate

C10H13F7O2 — CID 537610

IUPAC2-methylpentyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCC(C)COC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F7O2/c1-3-4-6(2)5-19-7(18)8(11,12)9(13,14)10(15,16)17/h6H,3-5H2,1-2H3
InChIKeyOAVKNMKBMUDCCL-UHFFFAOYSA-N
MW298.20 g/mol
LogP3.80
Rot. Bonds6

About 2-methylpentyl 2,2,3,3,4,4,4-heptafluorobutanoate

2-methylpentyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 537610) has the molecular formula C10H13F7O2 and a molecular weight of 298.20 g/mol. Its IUPAC name is 2-methylpentyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name2-methylpentyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID537610
Molecular FormulaC10H13F7O2
Molecular Weight298.20 g/mol
Exact Mass298.08
IUPAC Name2-methylpentyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCC(C)COC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F7O2/c1-3-4-6(2)5-19-7(18)8(11,12)9(13,14)10(15,16)17/h6H,3-5H2,1-2H3
InChIKeyOAVKNMKBMUDCCL-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 53.80
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-methylpentyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 2-methylpentyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 537610) is 2-methylpentyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 2-methylpentyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 2-methylpentyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCC(C)COC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-methylpentyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is OAVKNMKBMUDCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F7O2/c1-3-4-6(2)5-19-7(18)8(11,12)9(13,14)10(15,16)17/h6H,3-5H2,1-2H3.
What are the key properties of 2-methylpentyl 2,2,3,3,4,4,4-heptafluorobutanoate?
2-methylpentyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 298.20 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 537610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).