methyl (2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienoate

C9H11FO2 — CID 139520404

IUPACmethyl (2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(C(=O)OC)\C(F)=C/C
InChIInChI=1S/C9H11FO2/c1-4-6-7(8(10)5-2)9(11)12-3/h4-6H,1H2,2-3H3/b7-6+,8-5+
InChIKeyJJMYMINWCNVTKR-ZCOYIIAOSA-N
MW170.18 g/mol
LogP2.15
Rot. Bonds3

About methyl (2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienoate

methyl (2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienoate (PubChem CID 139520404) has the molecular formula C9H11FO2 and a molecular weight of 170.18 g/mol. Its IUPAC name is methyl (2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienoate
PubChem CID139520404
Molecular FormulaC9H11FO2
Molecular Weight170.18 g/mol
Exact Mass170.07
IUPAC Namemethyl (2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(C(=O)OC)\C(F)=C/C
InChIInChI=1S/C9H11FO2/c1-4-6-7(8(10)5-2)9(11)12-3/h4-6H,1H2,2-3H3/b7-6+,8-5+
InChIKeyJJMYMINWCNVTKR-ZCOYIIAOSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.18
LogP ≤ 52.15
H-Bond Donors ≤ 50
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 methyl (2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienoate?
The IUPAC name of methyl (2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienoate (CID 139520404) is methyl (2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienoate.
What is the SMILES notation for methyl (2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienoate?
The canonical SMILES for methyl (2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienoate is C=C/C=C(C(=O)OC)\C(F)=C/C.
What is the InChIKey of methyl (2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienoate?
The InChIKey is JJMYMINWCNVTKR-ZCOYIIAOSA-N. The full InChI is InChI=1S/C9H11FO2/c1-4-6-7(8(10)5-2)9(11)12-3/h4-6H,1H2,2-3H3/b7-6+,8-5+.
What are the key properties of methyl (2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienoate?
methyl (2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienoate has a molecular weight of 170.18 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienoate is sourced from PubChem (CID 139520404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).