(E)-2-cyano-5-fluoro-4,4-dimethylpent-2-enoic acid

C8H10FNO2 — CID 177321590

IUPAC(E)-2-cyano-5-fluoro-4,4-dimethylpent-2-enoic acid
SMILESCC(C)(/C=C(\C#N)C(=O)O)CF
InChIInChI=1S/C8H10FNO2/c1-8(2,5-9)3-6(4-10)7(11)12/h3H,5H2,1-2H3,(H,11,12)/b6-3+
InChIKeyBWOUOPTXQRHVNP-ZZXKWVIFSA-N
MW171.17 g/mol
LogP1.52
Rot. Bonds3

About (E)-2-cyano-5-fluoro-4,4-dimethylpent-2-enoic acid

(E)-2-cyano-5-fluoro-4,4-dimethylpent-2-enoic acid (PubChem CID 177321590) has the molecular formula C8H10FNO2 and a molecular weight of 171.17 g/mol. Its IUPAC name is (E)-2-cyano-5-fluoro-4,4-dimethylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-5-fluoro-4,4-dimethylpent-2-enoic acid
PubChem CID177321590
Molecular FormulaC8H10FNO2
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Name(E)-2-cyano-5-fluoro-4,4-dimethylpent-2-enoic acid
SMILESCC(C)(/C=C(\C#N)C(=O)O)CF
InChIInChI=1S/C8H10FNO2/c1-8(2,5-9)3-6(4-10)7(11)12/h3H,5H2,1-2H3,(H,11,12)/b6-3+
InChIKeyBWOUOPTXQRHVNP-ZZXKWVIFSA-N
XLogP1.52
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-5-fluoro-4,4-dimethylpent-2-enoic acid?
The IUPAC name of (E)-2-cyano-5-fluoro-4,4-dimethylpent-2-enoic acid (CID 177321590) is (E)-2-cyano-5-fluoro-4,4-dimethylpent-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-5-fluoro-4,4-dimethylpent-2-enoic acid?
The canonical SMILES for (E)-2-cyano-5-fluoro-4,4-dimethylpent-2-enoic acid is CC(C)(/C=C(\C#N)C(=O)O)CF.
What is the InChIKey of (E)-2-cyano-5-fluoro-4,4-dimethylpent-2-enoic acid?
The InChIKey is BWOUOPTXQRHVNP-ZZXKWVIFSA-N. The full InChI is InChI=1S/C8H10FNO2/c1-8(2,5-9)3-6(4-10)7(11)12/h3H,5H2,1-2H3,(H,11,12)/b6-3+.
What are the key properties of (E)-2-cyano-5-fluoro-4,4-dimethylpent-2-enoic acid?
(E)-2-cyano-5-fluoro-4,4-dimethylpent-2-enoic acid has a molecular weight of 171.17 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-5-fluoro-4,4-dimethylpent-2-enoic acid is sourced from PubChem (CID 177321590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).