methyl 5-(fluoromethyl)-2-methyloctanoate

C11H21FO2 — CID 163222949

IUPACmethyl 5-(fluoromethyl)-2-methyloctanoate
SMILESCCCC(CF)CCC(C)C(=O)OC
InChIInChI=1S/C11H21FO2/c1-4-5-10(8-12)7-6-9(2)11(13)14-3/h9-10H,4-8H2,1-3H3
InChIKeyQGWVHQZYSGBWJS-UHFFFAOYSA-N
MW204.28 g/mol
LogP2.96
Rot. Bonds7

About methyl 5-(fluoromethyl)-2-methyloctanoate

methyl 5-(fluoromethyl)-2-methyloctanoate (PubChem CID 163222949) has the molecular formula C11H21FO2 and a molecular weight of 204.28 g/mol. Its IUPAC name is methyl 5-(fluoromethyl)-2-methyloctanoate.

Molecular Properties

Compound Namemethyl 5-(fluoromethyl)-2-methyloctanoate
PubChem CID163222949
Molecular FormulaC11H21FO2
Molecular Weight204.28 g/mol
Exact Mass204.15
IUPAC Namemethyl 5-(fluoromethyl)-2-methyloctanoate
SMILESCCCC(CF)CCC(C)C(=O)OC
InChIInChI=1S/C11H21FO2/c1-4-5-10(8-12)7-6-9(2)11(13)14-3/h9-10H,4-8H2,1-3H3
InChIKeyQGWVHQZYSGBWJS-UHFFFAOYSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(fluoromethyl)-2-methyloctanoate?
The IUPAC name of methyl 5-(fluoromethyl)-2-methyloctanoate (CID 163222949) is methyl 5-(fluoromethyl)-2-methyloctanoate.
What is the SMILES notation for methyl 5-(fluoromethyl)-2-methyloctanoate?
The canonical SMILES for methyl 5-(fluoromethyl)-2-methyloctanoate is CCCC(CF)CCC(C)C(=O)OC.
What is the InChIKey of methyl 5-(fluoromethyl)-2-methyloctanoate?
The InChIKey is QGWVHQZYSGBWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FO2/c1-4-5-10(8-12)7-6-9(2)11(13)14-3/h9-10H,4-8H2,1-3H3.
What are the key properties of methyl 5-(fluoromethyl)-2-methyloctanoate?
methyl 5-(fluoromethyl)-2-methyloctanoate has a molecular weight of 204.28 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(fluoromethyl)-2-methyloctanoate is sourced from PubChem (CID 163222949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).