methyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

C8H7F9O2 — CID 10542652

IUPACmethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
SMILESCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F9O2/c1-19-4(18)2-3-5(9,10)6(11,12)7(13,14)8(15,16)17/h2-3H2,1H3
InChIKeyXNPUIKGMNMTLOL-UHFFFAOYSA-N
MW306.12 g/mol
LogP3.41
Rot. Bonds5

About methyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate

methyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate (PubChem CID 10542652) has the molecular formula C8H7F9O2 and a molecular weight of 306.12 g/mol. Its IUPAC name is methyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate.

Molecular Properties

Compound Namemethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
PubChem CID10542652
Molecular FormulaC8H7F9O2
Molecular Weight306.12 g/mol
Exact Mass306.03
IUPAC Namemethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
SMILESCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7F9O2/c1-19-4(18)2-3-5(9,10)6(11,12)7(13,14)8(15,16)17/h2-3H2,1H3
InChIKeyXNPUIKGMNMTLOL-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 53.41
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 methyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
The IUPAC name of methyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate (CID 10542652) is methyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate.
What is the SMILES notation for methyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
The canonical SMILES for methyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate is COC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
The InChIKey is XNPUIKGMNMTLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F9O2/c1-19-4(18)2-3-5(9,10)6(11,12)7(13,14)8(15,16)17/h2-3H2,1H3.
What are the key properties of methyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate?
methyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate has a molecular weight of 306.12 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate is sourced from PubChem (CID 10542652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).