ethyl 2-fluoro-3-hydroxy-3-methylhex-4-enoate

C9H15FO3 — CID 79366643

IUPACethyl 2-fluoro-3-hydroxy-3-methylhex-4-enoate
SMILESCC=CC(C)(O)C(F)C(=O)OCC
InChIInChI=1S/C9H15FO3/c1-4-6-9(3,12)7(10)8(11)13-5-2/h4,6-7,12H,5H2,1-3H3
InChIKeyHJUTVKCBHJBLNZ-UHFFFAOYSA-N
MW190.21 g/mol
LogP1.21
Rot. Bonds4

About ethyl 2-fluoro-3-hydroxy-3-methylhex-4-enoate

ethyl 2-fluoro-3-hydroxy-3-methylhex-4-enoate (PubChem CID 79366643) has the molecular formula C9H15FO3 and a molecular weight of 190.21 g/mol. Its IUPAC name is ethyl 2-fluoro-3-hydroxy-3-methylhex-4-enoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-hydroxy-3-methylhex-4-enoate
PubChem CID79366643
Molecular FormulaC9H15FO3
Molecular Weight190.21 g/mol
Exact Mass190.10
IUPAC Nameethyl 2-fluoro-3-hydroxy-3-methylhex-4-enoate
SMILESCC=CC(C)(O)C(F)C(=O)OCC
InChIInChI=1S/C9H15FO3/c1-4-6-9(3,12)7(10)8(11)13-5-2/h4,6-7,12H,5H2,1-3H3
InChIKeyHJUTVKCBHJBLNZ-UHFFFAOYSA-N
XLogP1.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-hydroxy-3-methylhex-4-enoate?
The IUPAC name of ethyl 2-fluoro-3-hydroxy-3-methylhex-4-enoate (CID 79366643) is ethyl 2-fluoro-3-hydroxy-3-methylhex-4-enoate.
What is the SMILES notation for ethyl 2-fluoro-3-hydroxy-3-methylhex-4-enoate?
The canonical SMILES for ethyl 2-fluoro-3-hydroxy-3-methylhex-4-enoate is CC=CC(C)(O)C(F)C(=O)OCC.
What is the InChIKey of ethyl 2-fluoro-3-hydroxy-3-methylhex-4-enoate?
The InChIKey is HJUTVKCBHJBLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO3/c1-4-6-9(3,12)7(10)8(11)13-5-2/h4,6-7,12H,5H2,1-3H3.
What are the key properties of ethyl 2-fluoro-3-hydroxy-3-methylhex-4-enoate?
ethyl 2-fluoro-3-hydroxy-3-methylhex-4-enoate has a molecular weight of 190.21 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-hydroxy-3-methylhex-4-enoate is sourced from PubChem (CID 79366643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).