methyl (2E,4E)-4-fluoro-2-methylhepta-2,4,6-trienoate

C9H11FO2 — CID 129191016

IUPACmethyl (2E,4E)-4-fluoro-2-methylhepta-2,4,6-trienoate
SMILESC=C/C=C(F)\C=C(/C)C(=O)OC
InChIInChI=1S/C9H11FO2/c1-4-5-8(10)6-7(2)9(11)12-3/h4-6H,1H2,2-3H3/b7-6+,8-5+
InChIKeyVZXORLBWLOLZPC-ZCOYIIAOSA-N
MW170.18 g/mol
LogP2.15
Rot. Bonds3

About methyl (2E,4E)-4-fluoro-2-methylhepta-2,4,6-trienoate

methyl (2E,4E)-4-fluoro-2-methylhepta-2,4,6-trienoate (PubChem CID 129191016) has the molecular formula C9H11FO2 and a molecular weight of 170.18 g/mol. Its IUPAC name is methyl (2E,4E)-4-fluoro-2-methylhepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-4-fluoro-2-methylhepta-2,4,6-trienoate
PubChem CID129191016
Molecular FormulaC9H11FO2
Molecular Weight170.18 g/mol
Exact Mass170.07
IUPAC Namemethyl (2E,4E)-4-fluoro-2-methylhepta-2,4,6-trienoate
SMILESC=C/C=C(F)\C=C(/C)C(=O)OC
InChIInChI=1S/C9H11FO2/c1-4-5-8(10)6-7(2)9(11)12-3/h4-6H,1H2,2-3H3/b7-6+,8-5+
InChIKeyVZXORLBWLOLZPC-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 (2E,4E)-4-fluoro-2-methylhepta-2,4,6-trienoate?
The IUPAC name of methyl (2E,4E)-4-fluoro-2-methylhepta-2,4,6-trienoate (CID 129191016) is methyl (2E,4E)-4-fluoro-2-methylhepta-2,4,6-trienoate.
What is the SMILES notation for methyl (2E,4E)-4-fluoro-2-methylhepta-2,4,6-trienoate?
The canonical SMILES for methyl (2E,4E)-4-fluoro-2-methylhepta-2,4,6-trienoate is C=C/C=C(F)\C=C(/C)C(=O)OC.
What is the InChIKey of methyl (2E,4E)-4-fluoro-2-methylhepta-2,4,6-trienoate?
The InChIKey is VZXORLBWLOLZPC-ZCOYIIAOSA-N. The full InChI is InChI=1S/C9H11FO2/c1-4-5-8(10)6-7(2)9(11)12-3/h4-6H,1H2,2-3H3/b7-6+,8-5+.
What are the key properties of methyl (2E,4E)-4-fluoro-2-methylhepta-2,4,6-trienoate?
methyl (2E,4E)-4-fluoro-2-methylhepta-2,4,6-trienoate 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 (2E,4E)-4-fluoro-2-methylhepta-2,4,6-trienoate is sourced from PubChem (CID 129191016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).