ethyl 2-ethenyl-2-fluorohexanoate

C10H17FO2 — CID 71480630

IUPACethyl 2-ethenyl-2-fluorohexanoate
SMILESC=CC(F)(CCCC)C(=O)OCC
InChIInChI=1S/C10H17FO2/c1-4-7-8-10(11,5-2)9(12)13-6-3/h5H,2,4,6-8H2,1,3H3
InChIKeyCPBHKSNNXMYQMZ-UHFFFAOYSA-N
MW188.24 g/mol
LogP2.63
Rot. Bonds6

About ethyl 2-ethenyl-2-fluorohexanoate

ethyl 2-ethenyl-2-fluorohexanoate (PubChem CID 71480630) has the molecular formula C10H17FO2 and a molecular weight of 188.24 g/mol. Its IUPAC name is ethyl 2-ethenyl-2-fluorohexanoate.

Molecular Properties

Compound Nameethyl 2-ethenyl-2-fluorohexanoate
PubChem CID71480630
Molecular FormulaC10H17FO2
Molecular Weight188.24 g/mol
Exact Mass188.12
IUPAC Nameethyl 2-ethenyl-2-fluorohexanoate
SMILESC=CC(F)(CCCC)C(=O)OCC
InChIInChI=1S/C10H17FO2/c1-4-7-8-10(11,5-2)9(12)13-6-3/h5H,2,4,6-8H2,1,3H3
InChIKeyCPBHKSNNXMYQMZ-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.24
LogP ≤ 52.63
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

Ethyl 6-heptenoate
CID 560341
Hexanoic acid, 5-hexenyl ester
CID 549099
Ethyl 3-ethenylhexanoate
CID 10080811
Methyl 2-butyl-3-butenoate
CID 12739557
Methyl 2-methylhept-6-enoate
CID 17825070
2-Allyl-hexanoic acid ethyl ester
CID 24978297
Ethyl 4-(difluoromethyl)-2-ethenylhexanoate
CID 89232567
4,4,4-Trifluorobutyl 4-ethylhept-6-enoate
CID 139332528
(3-Fluoro-3,4-dimethylpent-4-enyl) 4-methylhexanoate
CID 164986238
2-Ethenylhexanoate
CID 135455322
Adipic acid, isohexyl pent-4-enyl ester
CID 91713321
Hexanoic acid, 4-pentenyl ester
CID 549276

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethenyl-2-fluorohexanoate?
The IUPAC name of ethyl 2-ethenyl-2-fluorohexanoate (CID 71480630) is ethyl 2-ethenyl-2-fluorohexanoate.
What is the SMILES notation for ethyl 2-ethenyl-2-fluorohexanoate?
The canonical SMILES for ethyl 2-ethenyl-2-fluorohexanoate is C=CC(F)(CCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethenyl-2-fluorohexanoate?
The InChIKey is CPBHKSNNXMYQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FO2/c1-4-7-8-10(11,5-2)9(12)13-6-3/h5H,2,4,6-8H2,1,3H3.
What are the key properties of ethyl 2-ethenyl-2-fluorohexanoate?
ethyl 2-ethenyl-2-fluorohexanoate has a molecular weight of 188.24 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethenyl-2-fluorohexanoate is sourced from PubChem (CID 71480630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).