(2E,4Z)-2-[(Z)-1-amino-2-fluoroethenyl]-3-methylhexa-2,4-dienoic acid

C9H12FNO2 — CID 135190409

IUPAC(2E,4Z)-2-[(Z)-1-amino-2-fluoroethenyl]-3-methylhexa-2,4-dienoic acid
SMILESC/C=C\C(C)=C(C(=O)O)/C(N)=C/F
InChIInChI=1S/C9H12FNO2/c1-3-4-6(2)8(9(12)13)7(11)5-10/h3-5H,11H2,1-2H3,(H,12,13)/b4-3-,7-5-,8-6+
InChIKeyYJOOIRYFCLWNHG-XSCRVUOGSA-N
MW185.20 g/mol
LogP1.73
Rot. Bonds3

About (2E,4Z)-2-[(Z)-1-amino-2-fluoroethenyl]-3-methylhexa-2,4-dienoic acid

(2E,4Z)-2-[(Z)-1-amino-2-fluoroethenyl]-3-methylhexa-2,4-dienoic acid (PubChem CID 135190409) has the molecular formula C9H12FNO2 and a molecular weight of 185.20 g/mol. Its IUPAC name is (2E,4Z)-2-[(Z)-1-amino-2-fluoroethenyl]-3-methylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-2-[(Z)-1-amino-2-fluoroethenyl]-3-methylhexa-2,4-dienoic acid
PubChem CID135190409
Molecular FormulaC9H12FNO2
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name(2E,4Z)-2-[(Z)-1-amino-2-fluoroethenyl]-3-methylhexa-2,4-dienoic acid
SMILESC/C=C\C(C)=C(C(=O)O)/C(N)=C/F
InChIInChI=1S/C9H12FNO2/c1-3-4-6(2)8(9(12)13)7(11)5-10/h3-5H,11H2,1-2H3,(H,12,13)/b4-3-,7-5-,8-6+
InChIKeyYJOOIRYFCLWNHG-XSCRVUOGSA-N
XLogP1.73
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.73
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 (2E,4Z)-2-[(Z)-1-amino-2-fluoroethenyl]-3-methylhexa-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-2-[(Z)-1-amino-2-fluoroethenyl]-3-methylhexa-2,4-dienoic acid (CID 135190409) is (2E,4Z)-2-[(Z)-1-amino-2-fluoroethenyl]-3-methylhexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-2-[(Z)-1-amino-2-fluoroethenyl]-3-methylhexa-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-2-[(Z)-1-amino-2-fluoroethenyl]-3-methylhexa-2,4-dienoic acid is C/C=C\C(C)=C(C(=O)O)/C(N)=C/F.
What is the InChIKey of (2E,4Z)-2-[(Z)-1-amino-2-fluoroethenyl]-3-methylhexa-2,4-dienoic acid?
The InChIKey is YJOOIRYFCLWNHG-XSCRVUOGSA-N. The full InChI is InChI=1S/C9H12FNO2/c1-3-4-6(2)8(9(12)13)7(11)5-10/h3-5H,11H2,1-2H3,(H,12,13)/b4-3-,7-5-,8-6+.
What are the key properties of (2E,4Z)-2-[(Z)-1-amino-2-fluoroethenyl]-3-methylhexa-2,4-dienoic acid?
(2E,4Z)-2-[(Z)-1-amino-2-fluoroethenyl]-3-methylhexa-2,4-dienoic acid has a molecular weight of 185.20 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-[(Z)-1-amino-2-fluoroethenyl]-3-methylhexa-2,4-dienoic acid is sourced from PubChem (CID 135190409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).