ethyl (E)-5-(3-methylphenyl)pent-2-enoate

C14H18O2 — CID 140750372

IUPACethyl (E)-5-(3-methylphenyl)pent-2-enoate
SMILESCCOC(=O)/C=C/CCc1cccc(C)c1
InChIInChI=1S/C14H18O2/c1-3-16-14(15)10-5-4-8-13-9-6-7-12(2)11-13/h5-7,9-11H,3-4,8H2,1-2H3/b10-5+
InChIKeyWTVFJCWGPYLHEH-BJMVGYQFSA-N
MW218.30 g/mol
LogP3.05
Rot. Bonds5

About ethyl (E)-5-(3-methylphenyl)pent-2-enoate

ethyl (E)-5-(3-methylphenyl)pent-2-enoate (PubChem CID 140750372) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is ethyl (E)-5-(3-methylphenyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-(3-methylphenyl)pent-2-enoate
PubChem CID140750372
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Nameethyl (E)-5-(3-methylphenyl)pent-2-enoate
SMILESCCOC(=O)/C=C/CCc1cccc(C)c1
InChIInChI=1S/C14H18O2/c1-3-16-14(15)10-5-4-8-13-9-6-7-12(2)11-13/h5-7,9-11H,3-4,8H2,1-2H3/b10-5+
InChIKeyWTVFJCWGPYLHEH-BJMVGYQFSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4E)-7-phenylhepta-2,4-dienoate
CID 20628704
ethyl 5-(4-methoxyphenyl)pent-2-enoate
CID 66971568
ethyl (E)-9-phenylnon-2-enoate
CID 10753852
ethyl 4-(3-bromophenyl)but-2-enoate
CID 54033114
ethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate
CID 107230720
ethyl 3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 131847797
ethyl (E)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-enoate
CID 11267155
ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate
CID 10084732
ethyl (E)-4-(N-ethyl-3-methylanilino)but-2-enoate
CID 80549353
ethyl (E)-5-(3-methoxy-2-phenylmethoxyphenyl)pent-2-enoate
CID 25208371
N-ethoxy-3-(3-methylphenyl)propan-1-imine
CID 54106266
1-(3-methylphenyl)hept-6-en-3-one
CID 105104547

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-(3-methylphenyl)pent-2-enoate?
The IUPAC name of ethyl (E)-5-(3-methylphenyl)pent-2-enoate (CID 140750372) is ethyl (E)-5-(3-methylphenyl)pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-(3-methylphenyl)pent-2-enoate?
The canonical SMILES for ethyl (E)-5-(3-methylphenyl)pent-2-enoate is CCOC(=O)/C=C/CCc1cccc(C)c1.
What is the InChIKey of ethyl (E)-5-(3-methylphenyl)pent-2-enoate?
The InChIKey is WTVFJCWGPYLHEH-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-16-14(15)10-5-4-8-13-9-6-7-12(2)11-13/h5-7,9-11H,3-4,8H2,1-2H3/b10-5+.
What are the key properties of ethyl (E)-5-(3-methylphenyl)pent-2-enoate?
ethyl (E)-5-(3-methylphenyl)pent-2-enoate has a molecular weight of 218.30 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(3-methylphenyl)pent-2-enoate is sourced from PubChem (CID 140750372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).