methyl (2E)-4-fluoro-5-methylhexa-2,4-dienoate

C8H11FO2 — CID 13397639

IUPACmethyl (2E)-4-fluoro-5-methylhexa-2,4-dienoate
SMILESCOC(=O)/C=C/C(F)=C(C)C
InChIInChI=1S/C8H11FO2/c1-6(2)7(9)4-5-8(10)11-3/h4-5H,1-3H3/b5-4+
InChIKeyMGUSGMIJJANBOS-SNAWJCMRSA-N
MW158.17 g/mol
LogP1.98
Rot. Bonds2

About methyl (2E)-4-fluoro-5-methylhexa-2,4-dienoate

methyl (2E)-4-fluoro-5-methylhexa-2,4-dienoate (PubChem CID 13397639) has the molecular formula C8H11FO2 and a molecular weight of 158.17 g/mol. Its IUPAC name is methyl (2E)-4-fluoro-5-methylhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-4-fluoro-5-methylhexa-2,4-dienoate
PubChem CID13397639
Molecular FormulaC8H11FO2
Molecular Weight158.17 g/mol
Exact Mass158.07
IUPAC Namemethyl (2E)-4-fluoro-5-methylhexa-2,4-dienoate
SMILESCOC(=O)/C=C/C(F)=C(C)C
InChIInChI=1S/C8H11FO2/c1-6(2)7(9)4-5-8(10)11-3/h4-5H,1-3H3/b5-4+
InChIKeyMGUSGMIJJANBOS-SNAWJCMRSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.17
LogP ≤ 51.98
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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Related Compounds

Methyl sorbate
CID 5323650
Dimethyl muconate, (E,E)-
CID 5370244
Methyl 2,4-hexadienoate
CID 5355366
Hexa-2,4-dienoic acid methyl ester
CID 61197
Methyl penta-2,4-dienoate
CID 6001087
Dimethyl muconate, (E,Z)-
CID 5380594
5-Methyl-sorbic Acid Ethyl Ester
CID 12277545
Dimethyl hexa-2,4-dienedioate
CID 265103
cis,cis-Dimethyl muconate
CID 5370245
methyl (2E,4E)-6-fluorohexa-2,4-dienoate
CID 25229464
Methyl butadienecarboxylate
CID 73688
(2Z,4E)-2,4-Hexadienoic acid methyl ester
CID 12221265

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-4-fluoro-5-methylhexa-2,4-dienoate?
The IUPAC name of methyl (2E)-4-fluoro-5-methylhexa-2,4-dienoate (CID 13397639) is methyl (2E)-4-fluoro-5-methylhexa-2,4-dienoate.
What is the SMILES notation for methyl (2E)-4-fluoro-5-methylhexa-2,4-dienoate?
The canonical SMILES for methyl (2E)-4-fluoro-5-methylhexa-2,4-dienoate is COC(=O)/C=C/C(F)=C(C)C.
What is the InChIKey of methyl (2E)-4-fluoro-5-methylhexa-2,4-dienoate?
The InChIKey is MGUSGMIJJANBOS-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H11FO2/c1-6(2)7(9)4-5-8(10)11-3/h4-5H,1-3H3/b5-4+.
What are the key properties of methyl (2E)-4-fluoro-5-methylhexa-2,4-dienoate?
methyl (2E)-4-fluoro-5-methylhexa-2,4-dienoate has a molecular weight of 158.17 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-4-fluoro-5-methylhexa-2,4-dienoate is sourced from PubChem (CID 13397639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).