hexyl 2-ethyl-4-fluorobut-2-enoate

C12H21FO2 — CID 174857930

IUPAChexyl 2-ethyl-4-fluorobut-2-enoate
SMILESCCCCCCOC(=O)C(=CCF)CC
InChIInChI=1S/C12H21FO2/c1-3-5-6-7-10-15-12(14)11(4-2)8-9-13/h8H,3-7,9-10H2,1-2H3
InChIKeyCURJCTIOUDZNHD-UHFFFAOYSA-N
MW216.30 g/mol
LogP3.42
Rot. Bonds8

About hexyl 2-ethyl-4-fluorobut-2-enoate

hexyl 2-ethyl-4-fluorobut-2-enoate (PubChem CID 174857930) has the molecular formula C12H21FO2 and a molecular weight of 216.30 g/mol. Its IUPAC name is hexyl 2-ethyl-4-fluorobut-2-enoate.

Molecular Properties

Compound Namehexyl 2-ethyl-4-fluorobut-2-enoate
PubChem CID174857930
Molecular FormulaC12H21FO2
Molecular Weight216.30 g/mol
Exact Mass216.15
IUPAC Namehexyl 2-ethyl-4-fluorobut-2-enoate
SMILESCCCCCCOC(=O)C(=CCF)CC
InChIInChI=1S/C12H21FO2/c1-3-5-6-7-10-15-12(14)11(4-2)8-9-13/h8H,3-7,9-10H2,1-2H3
InChIKeyCURJCTIOUDZNHD-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 2-ethyl-4-fluorobut-2-enoate?
The IUPAC name of hexyl 2-ethyl-4-fluorobut-2-enoate (CID 174857930) is hexyl 2-ethyl-4-fluorobut-2-enoate.
What is the SMILES notation for hexyl 2-ethyl-4-fluorobut-2-enoate?
The canonical SMILES for hexyl 2-ethyl-4-fluorobut-2-enoate is CCCCCCOC(=O)C(=CCF)CC.
What is the InChIKey of hexyl 2-ethyl-4-fluorobut-2-enoate?
The InChIKey is CURJCTIOUDZNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO2/c1-3-5-6-7-10-15-12(14)11(4-2)8-9-13/h8H,3-7,9-10H2,1-2H3.
What are the key properties of hexyl 2-ethyl-4-fluorobut-2-enoate?
hexyl 2-ethyl-4-fluorobut-2-enoate has a molecular weight of 216.30 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-ethyl-4-fluorobut-2-enoate is sourced from PubChem (CID 174857930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).