methyl (E)-5-(2-fluorophenyl)pent-3-enoate

C12H13FO2 — CID 101147953

IUPACmethyl (E)-5-(2-fluorophenyl)pent-3-enoate
SMILESCOC(=O)C/C=C/Cc1ccccc1F
InChIInChI=1S/C12H13FO2/c1-15-12(14)9-5-3-7-10-6-2-4-8-11(10)13/h2-6,8H,7,9H2,1H3/b5-3+
InChIKeyWXKBVCPKKOMPNJ-HWKANZROSA-N
MW208.23 g/mol
LogP2.49
Rot. Bonds4

About methyl (E)-5-(2-fluorophenyl)pent-3-enoate

methyl (E)-5-(2-fluorophenyl)pent-3-enoate (PubChem CID 101147953) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is methyl (E)-5-(2-fluorophenyl)pent-3-enoate.

Molecular Properties

Compound Namemethyl (E)-5-(2-fluorophenyl)pent-3-enoate
PubChem CID101147953
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Namemethyl (E)-5-(2-fluorophenyl)pent-3-enoate
SMILESCOC(=O)C/C=C/Cc1ccccc1F
InChIInChI=1S/C12H13FO2/c1-15-12(14)9-5-3-7-10-6-2-4-8-11(10)13/h2-6,8H,7,9H2,1H3/b5-3+
InChIKeyWXKBVCPKKOMPNJ-HWKANZROSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-5-(2-bromophenyl)pent-3-enoate
CID 117267944
methyl (E)-5-(2-methoxyphenyl)pent-3-enoate
CID 101147955
methyl (E)-5-[2-[methyl(nitroso)amino]phenyl]pent-3-enoate
CID 172777186
ethyl (E)-4-(2-fluorophenyl)but-2-enoate
CID 67059339
(Z)-5-(2-fluorophenyl)pent-3-enal
CID 117267930
methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate
CID 170500422
methyl (Z)-5-(4-hydroxyphenyl)pent-3-enoate
CID 117267991
methyl 3-[(2-fluorophenyl)methylamino]-4-methylpentanoate
CID 23067099
5-(2-fluorophenyl)pent-3-en-1-amine
CID 79590269
methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate
CID 170501385
methyl (Z)-4-cyano-4-(2-fluorophenyl)but-3-enoate
CID 177406232
methyl (E)-4-(benzenesulfonyl)but-3-enoate
CID 134877326

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-(2-fluorophenyl)pent-3-enoate?
The IUPAC name of methyl (E)-5-(2-fluorophenyl)pent-3-enoate (CID 101147953) is methyl (E)-5-(2-fluorophenyl)pent-3-enoate.
What is the SMILES notation for methyl (E)-5-(2-fluorophenyl)pent-3-enoate?
The canonical SMILES for methyl (E)-5-(2-fluorophenyl)pent-3-enoate is COC(=O)C/C=C/Cc1ccccc1F.
What is the InChIKey of methyl (E)-5-(2-fluorophenyl)pent-3-enoate?
The InChIKey is WXKBVCPKKOMPNJ-HWKANZROSA-N. The full InChI is InChI=1S/C12H13FO2/c1-15-12(14)9-5-3-7-10-6-2-4-8-11(10)13/h2-6,8H,7,9H2,1H3/b5-3+.
What are the key properties of methyl (E)-5-(2-fluorophenyl)pent-3-enoate?
methyl (E)-5-(2-fluorophenyl)pent-3-enoate has a molecular weight of 208.23 g/mol, XLogP of 2.49, 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)pent-3-enoate is sourced from PubChem (CID 101147953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).