(2E,4Z)-4-fluoro-5-methyl-2-[(E)-1-(methylamino)prop-1-enyl]hepta-2,4-dienoic acid

C12H18FNO2 — CID 166695212

IUPAC(2E,4Z)-4-fluoro-5-methyl-2-[(E)-1-(methylamino)prop-1-enyl]hepta-2,4-dienoic acid
SMILESC/C=C(NC)\C(=C/C(F)=C(\C)CC)C(=O)O
InChIInChI=1S/C12H18FNO2/c1-5-8(3)10(13)7-9(12(15)16)11(6-2)14-4/h6-7,14H,5H2,1-4H3,(H,15,16)/b9-7+,10-8-,11-6+
InChIKeyIWUMQNGCJQTBHS-ZYEAKNLOSA-N
MW227.28 g/mol
LogP2.77
Rot. Bonds5

About (2E,4Z)-4-fluoro-5-methyl-2-[(E)-1-(methylamino)prop-1-enyl]hepta-2,4-dienoic acid

(2E,4Z)-4-fluoro-5-methyl-2-[(E)-1-(methylamino)prop-1-enyl]hepta-2,4-dienoic acid (PubChem CID 166695212) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is (2E,4Z)-4-fluoro-5-methyl-2-[(E)-1-(methylamino)prop-1-enyl]hepta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-4-fluoro-5-methyl-2-[(E)-1-(methylamino)prop-1-enyl]hepta-2,4-dienoic acid
PubChem CID166695212
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name(2E,4Z)-4-fluoro-5-methyl-2-[(E)-1-(methylamino)prop-1-enyl]hepta-2,4-dienoic acid
SMILESC/C=C(NC)\C(=C/C(F)=C(\C)CC)C(=O)O
InChIInChI=1S/C12H18FNO2/c1-5-8(3)10(13)7-9(12(15)16)11(6-2)14-4/h6-7,14H,5H2,1-4H3,(H,15,16)/b9-7+,10-8-,11-6+
InChIKeyIWUMQNGCJQTBHS-ZYEAKNLOSA-N
XLogP2.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.77
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)-4-fluoro-5-methyl-2-[(E)-1-(methylamino)prop-1-enyl]hepta-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-4-fluoro-5-methyl-2-[(E)-1-(methylamino)prop-1-enyl]hepta-2,4-dienoic acid (CID 166695212) is (2E,4Z)-4-fluoro-5-methyl-2-[(E)-1-(methylamino)prop-1-enyl]hepta-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-4-fluoro-5-methyl-2-[(E)-1-(methylamino)prop-1-enyl]hepta-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-4-fluoro-5-methyl-2-[(E)-1-(methylamino)prop-1-enyl]hepta-2,4-dienoic acid is C/C=C(NC)\C(=C/C(F)=C(\C)CC)C(=O)O.
What is the InChIKey of (2E,4Z)-4-fluoro-5-methyl-2-[(E)-1-(methylamino)prop-1-enyl]hepta-2,4-dienoic acid?
The InChIKey is IWUMQNGCJQTBHS-ZYEAKNLOSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-5-8(3)10(13)7-9(12(15)16)11(6-2)14-4/h6-7,14H,5H2,1-4H3,(H,15,16)/b9-7+,10-8-,11-6+.
What are the key properties of (2E,4Z)-4-fluoro-5-methyl-2-[(E)-1-(methylamino)prop-1-enyl]hepta-2,4-dienoic acid?
(2E,4Z)-4-fluoro-5-methyl-2-[(E)-1-(methylamino)prop-1-enyl]hepta-2,4-dienoic acid has a molecular weight of 227.28 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-fluoro-5-methyl-2-[(E)-1-(methylamino)prop-1-enyl]hepta-2,4-dienoic acid is sourced from PubChem (CID 166695212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).