3-[[(3Z)-4-ethyl-5-fluoro-2-methylidenehexa-3,5-dienoyl]amino]propanoic acid

C12H16FNO3 — CID 167115978

IUPAC3-[[(3Z)-4-ethyl-5-fluoro-2-methylidenehexa-3,5-dienoyl]amino]propanoic acid
SMILESC=C(/C=C(/CC)C(=C)F)C(=O)NCCC(=O)O
InChIInChI=1S/C12H16FNO3/c1-4-10(9(3)13)7-8(2)12(17)14-6-5-11(15)16/h7H,2-6H2,1H3,(H,14,17)(H,15,16)/b10-7-
InChIKeyKDTQQUOOUAHJEO-YFHOEESVSA-N
MW241.26 g/mol
LogP1.95
Rot. Bonds7

About 3-[[(3Z)-4-ethyl-5-fluoro-2-methylidenehexa-3,5-dienoyl]amino]propanoic acid

3-[[(3Z)-4-ethyl-5-fluoro-2-methylidenehexa-3,5-dienoyl]amino]propanoic acid (PubChem CID 167115978) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 3-[[(3Z)-4-ethyl-5-fluoro-2-methylidenehexa-3,5-dienoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(3Z)-4-ethyl-5-fluoro-2-methylidenehexa-3,5-dienoyl]amino]propanoic acid
PubChem CID167115978
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name3-[[(3Z)-4-ethyl-5-fluoro-2-methylidenehexa-3,5-dienoyl]amino]propanoic acid
SMILESC=C(/C=C(/CC)C(=C)F)C(=O)NCCC(=O)O
InChIInChI=1S/C12H16FNO3/c1-4-10(9(3)13)7-8(2)12(17)14-6-5-11(15)16/h7H,2-6H2,1H3,(H,14,17)(H,15,16)/b10-7-
InChIKeyKDTQQUOOUAHJEO-YFHOEESVSA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3Z)-4-ethyl-5-fluoro-2-methylidenehexa-3,5-dienoyl]amino]propanoic acid?
The IUPAC name of 3-[[(3Z)-4-ethyl-5-fluoro-2-methylidenehexa-3,5-dienoyl]amino]propanoic acid (CID 167115978) is 3-[[(3Z)-4-ethyl-5-fluoro-2-methylidenehexa-3,5-dienoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(3Z)-4-ethyl-5-fluoro-2-methylidenehexa-3,5-dienoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(3Z)-4-ethyl-5-fluoro-2-methylidenehexa-3,5-dienoyl]amino]propanoic acid is C=C(/C=C(/CC)C(=C)F)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(3Z)-4-ethyl-5-fluoro-2-methylidenehexa-3,5-dienoyl]amino]propanoic acid?
The InChIKey is KDTQQUOOUAHJEO-YFHOEESVSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-4-10(9(3)13)7-8(2)12(17)14-6-5-11(15)16/h7H,2-6H2,1H3,(H,14,17)(H,15,16)/b10-7-.
What are the key properties of 3-[[(3Z)-4-ethyl-5-fluoro-2-methylidenehexa-3,5-dienoyl]amino]propanoic acid?
3-[[(3Z)-4-ethyl-5-fluoro-2-methylidenehexa-3,5-dienoyl]amino]propanoic acid has a molecular weight of 241.26 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3Z)-4-ethyl-5-fluoro-2-methylidenehexa-3,5-dienoyl]amino]propanoic acid is sourced from PubChem (CID 167115978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).