methyl 4-fluoro-2-methylhexa-2,4-dienoate

C8H11FO2 — CID 73181446

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

About methyl 4-fluoro-2-methylhexa-2,4-dienoate

methyl 4-fluoro-2-methylhexa-2,4-dienoate (PubChem CID 73181446) has the molecular formula C8H11FO2 and a molecular weight of 158.17 g/mol. Its IUPAC name is methyl 4-fluoro-2-methylhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-methylhexa-2,4-dienoate
PubChem CID73181446
Molecular FormulaC8H11FO2
Molecular Weight158.17 g/mol
Exact Mass158.07
IUPAC Namemethyl 4-fluoro-2-methylhexa-2,4-dienoate
SMILESCC=C(F)C=C(C)C(=O)OC
InChIInChI=1S/C8H11FO2/c1-4-7(9)5-6(2)8(10)11-3/h4-5H,1-3H3
InChIKeyDUJYOVNQTHJAIH-UHFFFAOYSA-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

2-Butenoic acid, 2-methyl-, methyl ester, (2E)-
CID 5323652
2-Methylallyl 2-methylisocrotonate
CID 6437425
2-Butenoic acid, 2-methyl-, propyl ester, (Z)-
CID 6437044
Dimethyl mesaconate
CID 5280755
Methyl (2Z)-2-methyl-2-butenoate
CID 5356352
Dimethyl citraconate
CID 5355715
2-Butenoic acid, 2-methyl-, 2-methyl-2-propen-1-yl ester, (2E)-
CID 6437426
Propyl tiglate
CID 5367762
Angelic Anhydride
CID 44630058
Tiglic Anhydride
CID 11063036
5-Methyl-sorbic Acid Ethyl Ester
CID 12277545
methyl (2E,4E)-6-fluorohexa-2,4-dienoate
CID 25229464

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-methylhexa-2,4-dienoate?
The IUPAC name of methyl 4-fluoro-2-methylhexa-2,4-dienoate (CID 73181446) is methyl 4-fluoro-2-methylhexa-2,4-dienoate.
What is the SMILES notation for methyl 4-fluoro-2-methylhexa-2,4-dienoate?
The canonical SMILES for methyl 4-fluoro-2-methylhexa-2,4-dienoate is CC=C(F)C=C(C)C(=O)OC.
What is the InChIKey of methyl 4-fluoro-2-methylhexa-2,4-dienoate?
The InChIKey is DUJYOVNQTHJAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO2/c1-4-7(9)5-6(2)8(10)11-3/h4-5H,1-3H3.
What are the key properties of methyl 4-fluoro-2-methylhexa-2,4-dienoate?
methyl 4-fluoro-2-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 4-fluoro-2-methylhexa-2,4-dienoate is sourced from PubChem (CID 73181446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).