methyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate

C17H20O4 — CID 69305030

IUPACmethyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate
SMILESC=CCC(C(=O)OC)C(C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H20O4/c1-4-8-15(17(19)20-3)13(2)21-16(18)12-11-14-9-6-5-7-10-14/h4-7,9-13,15H,1,8H2,2-3H3/b12-11+
InChIKeyMMHRTMAQMJBYDN-VAWYXSNFSA-N
MW288.34 g/mol
LogP3.00
Rot. Bonds7

About methyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate

methyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate (PubChem CID 69305030) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate
PubChem CID69305030
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namemethyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate
SMILESC=CCC(C(=O)OC)C(C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H20O4/c1-4-8-15(17(19)20-3)13(2)21-16(18)12-11-14-9-6-5-7-10-14/h4-7,9-13,15H,1,8H2,2-3H3/b12-11+
InChIKeyMMHRTMAQMJBYDN-VAWYXSNFSA-N
XLogP3.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
CID 10343064
3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
propan-2-yl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]hexanoate
CID 69304635
propan-2-yl 3,3-dimethyl-2-[1-(3-phenylprop-2-enoyloxy)ethyl]butanoate
CID 69305655
1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
CID 175028652
[(4S,5S,6R,7S)-6-(methoxymethoxy)-5,7-dimethylnon-1-en-4-yl] (E)-3-phenylprop-2-enoate
CID 25058601
methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate
CID 54051865
3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate
CID 69305019
diaminomethyl 3-phenylprop-2-enoate
CID 59346009
1-chloropropyl (E)-3-phenylprop-2-enoate
CID 19931493
methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 11107258
methyl (2S)-2-[(1S)-1-[(2-phenylacetyl)amino]ethyl]pent-4-enoate
CID 10660019

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate?
The IUPAC name of methyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate (CID 69305030) is methyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate.
What is the SMILES notation for methyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate?
The canonical SMILES for methyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate is C=CCC(C(=O)OC)C(C)OC(=O)/C=C/c1ccccc1.
What is the InChIKey of methyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate?
The InChIKey is MMHRTMAQMJBYDN-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H20O4/c1-4-8-15(17(19)20-3)13(2)21-16(18)12-11-14-9-6-5-7-10-14/h4-7,9-13,15H,1,8H2,2-3H3/b12-11+.
What are the key properties of methyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate?
methyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate has a molecular weight of 288.34 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate is sourced from PubChem (CID 69305030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).