fluoromethyl 2-methylidenehexanoate

C8H13FO2 — CID 174500172

IUPACfluoromethyl 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OCF
InChIInChI=1S/C8H13FO2/c1-3-4-5-7(2)8(10)11-6-9/h2-6H2,1H3
InChIKeyNXXWMPXLVWDBNH-UHFFFAOYSA-N
MW160.19 g/mol
LogP2.20
Rot. Bonds5

About fluoromethyl 2-methylidenehexanoate

fluoromethyl 2-methylidenehexanoate (PubChem CID 174500172) has the molecular formula C8H13FO2 and a molecular weight of 160.19 g/mol. Its IUPAC name is fluoromethyl 2-methylidenehexanoate.

Molecular Properties

Compound Namefluoromethyl 2-methylidenehexanoate
PubChem CID174500172
Molecular FormulaC8H13FO2
Molecular Weight160.19 g/mol
Exact Mass160.09
IUPAC Namefluoromethyl 2-methylidenehexanoate
SMILESC=C(CCCC)C(=O)OCF
InChIInChI=1S/C8H13FO2/c1-3-4-5-7(2)8(10)11-6-9/h2-6H2,1H3
InChIKeyNXXWMPXLVWDBNH-UHFFFAOYSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoromethyl 2-methylidenehexanoate?
The IUPAC name of fluoromethyl 2-methylidenehexanoate (CID 174500172) is fluoromethyl 2-methylidenehexanoate.
What is the SMILES notation for fluoromethyl 2-methylidenehexanoate?
The canonical SMILES for fluoromethyl 2-methylidenehexanoate is C=C(CCCC)C(=O)OCF.
What is the InChIKey of fluoromethyl 2-methylidenehexanoate?
The InChIKey is NXXWMPXLVWDBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO2/c1-3-4-5-7(2)8(10)11-6-9/h2-6H2,1H3.
What are the key properties of fluoromethyl 2-methylidenehexanoate?
fluoromethyl 2-methylidenehexanoate has a molecular weight of 160.19 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethyl 2-methylidenehexanoate is sourced from PubChem (CID 174500172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).