ethyl (E)-2-fluoro-5,5-dimethylhex-2-enoate

C10H17FO2 — CID 71480714

IUPACethyl (E)-2-fluoro-5,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(F)=C\CC(C)(C)C
InChIInChI=1S/C10H17FO2/c1-5-13-9(12)8(11)6-7-10(2,3)4/h6H,5,7H2,1-4H3/b8-6+
InChIKeyNKFJWZKRRBXMHF-SOFGYWHQSA-N
MW188.24 g/mol
LogP2.84
Rot. Bonds3

About ethyl (E)-2-fluoro-5,5-dimethylhex-2-enoate

ethyl (E)-2-fluoro-5,5-dimethylhex-2-enoate (PubChem CID 71480714) has the molecular formula C10H17FO2 and a molecular weight of 188.24 g/mol. Its IUPAC name is ethyl (E)-2-fluoro-5,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-fluoro-5,5-dimethylhex-2-enoate
PubChem CID71480714
Molecular FormulaC10H17FO2
Molecular Weight188.24 g/mol
Exact Mass188.12
IUPAC Nameethyl (E)-2-fluoro-5,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(F)=C\CC(C)(C)C
InChIInChI=1S/C10H17FO2/c1-5-13-9(12)8(11)6-7-10(2,3)4/h6H,5,7H2,1-4H3/b8-6+
InChIKeyNKFJWZKRRBXMHF-SOFGYWHQSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.24
LogP ≤ 52.84
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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-fluoro-5,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E)-2-fluoro-5,5-dimethylhex-2-enoate (CID 71480714) is ethyl (E)-2-fluoro-5,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E)-2-fluoro-5,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E)-2-fluoro-5,5-dimethylhex-2-enoate is CCOC(=O)/C(F)=C\CC(C)(C)C.
What is the InChIKey of ethyl (E)-2-fluoro-5,5-dimethylhex-2-enoate?
The InChIKey is NKFJWZKRRBXMHF-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H17FO2/c1-5-13-9(12)8(11)6-7-10(2,3)4/h6H,5,7H2,1-4H3/b8-6+.
What are the key properties of ethyl (E)-2-fluoro-5,5-dimethylhex-2-enoate?
ethyl (E)-2-fluoro-5,5-dimethylhex-2-enoate has a molecular weight of 188.24 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-fluoro-5,5-dimethylhex-2-enoate is sourced from PubChem (CID 71480714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).