ethyl 3-fluoro-2-methylidenehexanoate

C9H15FO2 — CID 139772549

IUPACethyl 3-fluoro-2-methylidenehexanoate
SMILESC=C(C(=O)OCC)C(F)CCC
InChIInChI=1S/C9H15FO2/c1-4-6-8(10)7(3)9(11)12-5-2/h8H,3-6H2,1-2H3
InChIKeyUSZJCWIIMQOLOG-UHFFFAOYSA-N
MW174.21 g/mol
LogP2.24
Rot. Bonds5

About ethyl 3-fluoro-2-methylidenehexanoate

ethyl 3-fluoro-2-methylidenehexanoate (PubChem CID 139772549) has the molecular formula C9H15FO2 and a molecular weight of 174.21 g/mol. Its IUPAC name is ethyl 3-fluoro-2-methylidenehexanoate.

Molecular Properties

Compound Nameethyl 3-fluoro-2-methylidenehexanoate
PubChem CID139772549
Molecular FormulaC9H15FO2
Molecular Weight174.21 g/mol
Exact Mass174.11
IUPAC Nameethyl 3-fluoro-2-methylidenehexanoate
SMILESC=C(C(=O)OCC)C(F)CCC
InChIInChI=1S/C9H15FO2/c1-4-6-8(10)7(3)9(11)12-5-2/h8H,3-6H2,1-2H3
InChIKeyUSZJCWIIMQOLOG-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
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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Related Compounds

Ethyl 3,3,4,4,5,5,6,6,6-nonafluoro-2-methylidenehexanoate
CID 20382963
Ethyl 2-propylacrylate
CID 11844669
Methyl 4,4,5,5,6,6,6-heptafluoro-2-methylidenehexanoate
CID 13173754
Hexanoic acid, 2-methylene-, ethyl ester
CID 3014221
Methyl 2-methylidenehexanoate
CID 330536
Ethyl 2-cyclobutylprop-2-enoate
CID 20261030
Ethyl 2-methylenetridecanoate
CID 13661680
Ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methylidenenonanoate
CID 18966809
2-Methylenehexanoic acid 2,2,3,3,3-pentafluoropropyl ester
CID 21735098
2-Methylene-5-oxo-hexanoic acid ethyl ester
CID 10442117
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl 2-methylidenehexanoate
CID 101900931
Ethyl 5-(trifluoromethyl)hex-5-enoate
CID 146168819

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-2-methylidenehexanoate?
The IUPAC name of ethyl 3-fluoro-2-methylidenehexanoate (CID 139772549) is ethyl 3-fluoro-2-methylidenehexanoate.
What is the SMILES notation for ethyl 3-fluoro-2-methylidenehexanoate?
The canonical SMILES for ethyl 3-fluoro-2-methylidenehexanoate is C=C(C(=O)OCC)C(F)CCC.
What is the InChIKey of ethyl 3-fluoro-2-methylidenehexanoate?
The InChIKey is USZJCWIIMQOLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2/c1-4-6-8(10)7(3)9(11)12-5-2/h8H,3-6H2,1-2H3.
What are the key properties of ethyl 3-fluoro-2-methylidenehexanoate?
ethyl 3-fluoro-2-methylidenehexanoate has a molecular weight of 174.21 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-2-methylidenehexanoate is sourced from PubChem (CID 139772549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).