ethyl 6-fluoro-4-methylhex-4-enoate

C9H15FO2 — CID 174922155

IUPACethyl 6-fluoro-4-methylhex-4-enoate
SMILESCCOC(=O)CCC(C)=CCF
InChIInChI=1S/C9H15FO2/c1-3-12-9(11)5-4-8(2)6-7-10/h6H,3-5,7H2,1-2H3
InChIKeyIKOMJUPTVYLOMH-UHFFFAOYSA-N
MW174.21 g/mol
LogP2.25
Rot. Bonds5

About ethyl 6-fluoro-4-methylhex-4-enoate

ethyl 6-fluoro-4-methylhex-4-enoate (PubChem CID 174922155) has the molecular formula C9H15FO2 and a molecular weight of 174.21 g/mol. Its IUPAC name is ethyl 6-fluoro-4-methylhex-4-enoate.

Molecular Properties

Compound Nameethyl 6-fluoro-4-methylhex-4-enoate
PubChem CID174922155
Molecular FormulaC9H15FO2
Molecular Weight174.21 g/mol
Exact Mass174.11
IUPAC Nameethyl 6-fluoro-4-methylhex-4-enoate
SMILESCCOC(=O)CCC(C)=CCF
InChIInChI=1S/C9H15FO2/c1-3-12-9(11)5-4-8(2)6-7-10/h6H,3-5,7H2,1-2H3
InChIKeyIKOMJUPTVYLOMH-UHFFFAOYSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-4-methylhex-4-enoate?
The IUPAC name of ethyl 6-fluoro-4-methylhex-4-enoate (CID 174922155) is ethyl 6-fluoro-4-methylhex-4-enoate.
What is the SMILES notation for ethyl 6-fluoro-4-methylhex-4-enoate?
The canonical SMILES for ethyl 6-fluoro-4-methylhex-4-enoate is CCOC(=O)CCC(C)=CCF.
What is the InChIKey of ethyl 6-fluoro-4-methylhex-4-enoate?
The InChIKey is IKOMJUPTVYLOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2/c1-3-12-9(11)5-4-8(2)6-7-10/h6H,3-5,7H2,1-2H3.
What are the key properties of ethyl 6-fluoro-4-methylhex-4-enoate?
ethyl 6-fluoro-4-methylhex-4-enoate has a molecular weight of 174.21 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-4-methylhex-4-enoate is sourced from PubChem (CID 174922155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).