methyl (E)-5-(2-fluorophenyl)-2,2-dimethylpent-4-enoate

C14H17FO2 — CID 141135910

IUPACmethyl (E)-5-(2-fluorophenyl)-2,2-dimethylpent-4-enoate
SMILESCOC(=O)C(C)(C)C/C=C/c1ccccc1F
InChIInChI=1S/C14H17FO2/c1-14(2,13(16)17-3)10-6-8-11-7-4-5-9-12(11)15/h4-9H,10H2,1-3H3/b8-6+
InChIKeyAXHYWRGYUDMELO-SOFGYWHQSA-N
MW236.29 g/mol
LogP3.43
Rot. Bonds4

About methyl (E)-5-(2-fluorophenyl)-2,2-dimethylpent-4-enoate

methyl (E)-5-(2-fluorophenyl)-2,2-dimethylpent-4-enoate (PubChem CID 141135910) has the molecular formula C14H17FO2 and a molecular weight of 236.29 g/mol. Its IUPAC name is methyl (E)-5-(2-fluorophenyl)-2,2-dimethylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-5-(2-fluorophenyl)-2,2-dimethylpent-4-enoate
PubChem CID141135910
Molecular FormulaC14H17FO2
Molecular Weight236.29 g/mol
Exact Mass236.12
IUPAC Namemethyl (E)-5-(2-fluorophenyl)-2,2-dimethylpent-4-enoate
SMILESCOC(=O)C(C)(C)C/C=C/c1ccccc1F
InChIInChI=1S/C14H17FO2/c1-14(2,13(16)17-3)10-6-8-11-7-4-5-9-12(11)15/h4-9H,10H2,1-3H3/b8-6+
InChIKeyAXHYWRGYUDMELO-SOFGYWHQSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (E)-5-(2-bromophenyl)-2,2-dimethylpent-4-enoate
CID 146417505
5-(2-bromophenyl)-2,2-dimethylpent-4-en-1-ol;methyl 5-(2-bromophenyl)-2,2-dimethylpent-4-enoate
CID 163987801
[(E)-3-(2-fluorophenyl)prop-2-enyl] methyl carbonate
CID 101422727
methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate
CID 170500422
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
dimethyl 2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 101398643
(E)-3-(2-fluorophenyl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 115968924
N-ethyl-3-(2-fluorophenyl)prop-2-en-1-amine
CID 79347239
methyl 2-[(2,6-difluorophenyl)methylamino]-2-methylpropanoate
CID 43725907
3-(2-fluorophenyl)prop-2-ene-1-thiol
CID 169454551
(E)-4-(2-fluorophenyl)-3-[[[(Z)-3-(2-fluorophenyl)prop-2-enyl]amino]methyl]but-3-en-2-one
CID 139472358
methyl 3-[2-(2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropanoate
CID 115233720

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-(2-fluorophenyl)-2,2-dimethylpent-4-enoate?
The IUPAC name of methyl (E)-5-(2-fluorophenyl)-2,2-dimethylpent-4-enoate (CID 141135910) is methyl (E)-5-(2-fluorophenyl)-2,2-dimethylpent-4-enoate.
What is the SMILES notation for methyl (E)-5-(2-fluorophenyl)-2,2-dimethylpent-4-enoate?
The canonical SMILES for methyl (E)-5-(2-fluorophenyl)-2,2-dimethylpent-4-enoate is COC(=O)C(C)(C)C/C=C/c1ccccc1F.
What is the InChIKey of methyl (E)-5-(2-fluorophenyl)-2,2-dimethylpent-4-enoate?
The InChIKey is AXHYWRGYUDMELO-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H17FO2/c1-14(2,13(16)17-3)10-6-8-11-7-4-5-9-12(11)15/h4-9H,10H2,1-3H3/b8-6+.
What are the key properties of methyl (E)-5-(2-fluorophenyl)-2,2-dimethylpent-4-enoate?
methyl (E)-5-(2-fluorophenyl)-2,2-dimethylpent-4-enoate has a molecular weight of 236.29 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-(2-fluorophenyl)-2,2-dimethylpent-4-enoate is sourced from PubChem (CID 141135910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).