(2Z,4Z)-4-ethenyl-5-fluoro-3-hydroxy-2-(methyliminomethyl)hepta-2,4,6-trienoic acid

C11H12FNO3 — CID 155752770

IUPAC(2Z,4Z)-4-ethenyl-5-fluoro-3-hydroxy-2-(methyliminomethyl)hepta-2,4,6-trienoic acid
SMILESC=C/C(F)=C(C=C)/C(O)=C(\C=N\C)C(=O)O
InChIInChI=1S/C11H12FNO3/c1-4-7(9(12)5-2)10(14)8(6-13-3)11(15)16/h4-6,14H,1-2H2,3H3,(H,15,16)/b9-7-,10-8-,13-6+
InChIKeyMQPSFRUOBFUAJF-AMCFAILESA-N
MW225.22 g/mol
LogP2.18
Rot. Bonds5

About (2Z,4Z)-4-ethenyl-5-fluoro-3-hydroxy-2-(methyliminomethyl)hepta-2,4,6-trienoic acid

(2Z,4Z)-4-ethenyl-5-fluoro-3-hydroxy-2-(methyliminomethyl)hepta-2,4,6-trienoic acid (PubChem CID 155752770) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is (2Z,4Z)-4-ethenyl-5-fluoro-3-hydroxy-2-(methyliminomethyl)hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2Z,4Z)-4-ethenyl-5-fluoro-3-hydroxy-2-(methyliminomethyl)hepta-2,4,6-trienoic acid
PubChem CID155752770
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name(2Z,4Z)-4-ethenyl-5-fluoro-3-hydroxy-2-(methyliminomethyl)hepta-2,4,6-trienoic acid
SMILESC=C/C(F)=C(C=C)/C(O)=C(\C=N\C)C(=O)O
InChIInChI=1S/C11H12FNO3/c1-4-7(9(12)5-2)10(14)8(6-13-3)11(15)16/h4-6,14H,1-2H2,3H3,(H,15,16)/b9-7-,10-8-,13-6+
InChIKeyMQPSFRUOBFUAJF-AMCFAILESA-N
XLogP2.18
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (2Z,4Z)-4-ethenyl-5-fluoro-3-hydroxy-2-(methyliminomethyl)hepta-2,4,6-trienoic acid?
The IUPAC name of (2Z,4Z)-4-ethenyl-5-fluoro-3-hydroxy-2-(methyliminomethyl)hepta-2,4,6-trienoic acid (CID 155752770) is (2Z,4Z)-4-ethenyl-5-fluoro-3-hydroxy-2-(methyliminomethyl)hepta-2,4,6-trienoic acid.
What is the SMILES notation for (2Z,4Z)-4-ethenyl-5-fluoro-3-hydroxy-2-(methyliminomethyl)hepta-2,4,6-trienoic acid?
The canonical SMILES for (2Z,4Z)-4-ethenyl-5-fluoro-3-hydroxy-2-(methyliminomethyl)hepta-2,4,6-trienoic acid is C=C/C(F)=C(C=C)/C(O)=C(\C=N\C)C(=O)O.
What is the InChIKey of (2Z,4Z)-4-ethenyl-5-fluoro-3-hydroxy-2-(methyliminomethyl)hepta-2,4,6-trienoic acid?
The InChIKey is MQPSFRUOBFUAJF-AMCFAILESA-N. The full InChI is InChI=1S/C11H12FNO3/c1-4-7(9(12)5-2)10(14)8(6-13-3)11(15)16/h4-6,14H,1-2H2,3H3,(H,15,16)/b9-7-,10-8-,13-6+.
What are the key properties of (2Z,4Z)-4-ethenyl-5-fluoro-3-hydroxy-2-(methyliminomethyl)hepta-2,4,6-trienoic acid?
(2Z,4Z)-4-ethenyl-5-fluoro-3-hydroxy-2-(methyliminomethyl)hepta-2,4,6-trienoic acid has a molecular weight of 225.22 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-4-ethenyl-5-fluoro-3-hydroxy-2-(methyliminomethyl)hepta-2,4,6-trienoic acid is sourced from PubChem (CID 155752770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).