methyl 2-ethylidene-3-fluoropent-3-enoate

C8H11FO2 — CID 123913085

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

About methyl 2-ethylidene-3-fluoropent-3-enoate

methyl 2-ethylidene-3-fluoropent-3-enoate (PubChem CID 123913085) has the molecular formula C8H11FO2 and a molecular weight of 158.17 g/mol. Its IUPAC name is methyl 2-ethylidene-3-fluoropent-3-enoate.

Molecular Properties

Compound Namemethyl 2-ethylidene-3-fluoropent-3-enoate
PubChem CID123913085
Molecular FormulaC8H11FO2
Molecular Weight158.17 g/mol
Exact Mass158.07
IUPAC Namemethyl 2-ethylidene-3-fluoropent-3-enoate
SMILESCC=C(F)C(=CC)C(=O)OC
InChIInChI=1S/C8H11FO2/c1-4-6(7(9)5-2)8(10)11-3/h4-5H,1-3H3
InChIKeyXSNGRJNHWXMRAX-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'}

Analyze methyl 2-ethylidene-3-fluoropent-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Hexenoic acid, 2-methyl-, methyl ester, (2E)-
CID 5364816
Methyl 5,5-dimethylcyclohepta-1,3,6-triene-1-carboxylate
CID 13931941
2-Hexenoic acid, 2-methyl-, methyl ester, (Z)-
CID 544381
Ethyl e,e-2,4-dimethylhepta-2,4-dienoate
CID 11019497
1,5-Cyclohexadiene-1-carboxylic acid, methyl ester
CID 12149736
2-Pentenedioic acid, 2-methyl-, dimethyl ester
CID 5370324
4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate
CID 11209080
dimethyl (E)-2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]but-2-enedioate
CID 13492741
methyl (2E)-5-methyl-4-(trifluoromethyl)hexa-2,4-dienoate
CID 15629584
methyl (2E)-3,4-dimethylpenta-2,4-dienoate
CID 12685430
Methyl 2-ethenyl-3-methylbut-2-enoate
CID 13759246
ethyl (2E)-2,4-dimethylpenta-2,4-dienoate
CID 101060189

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethylidene-3-fluoropent-3-enoate?
The IUPAC name of methyl 2-ethylidene-3-fluoropent-3-enoate (CID 123913085) is methyl 2-ethylidene-3-fluoropent-3-enoate.
What is the SMILES notation for methyl 2-ethylidene-3-fluoropent-3-enoate?
The canonical SMILES for methyl 2-ethylidene-3-fluoropent-3-enoate is CC=C(F)C(=CC)C(=O)OC.
What is the InChIKey of methyl 2-ethylidene-3-fluoropent-3-enoate?
The InChIKey is XSNGRJNHWXMRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO2/c1-4-6(7(9)5-2)8(10)11-3/h4-5H,1-3H3.
What are the key properties of methyl 2-ethylidene-3-fluoropent-3-enoate?
methyl 2-ethylidene-3-fluoropent-3-enoate 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 2-ethylidene-3-fluoropent-3-enoate is sourced from PubChem (CID 123913085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).