propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate

C16H20O4 — CID 69304804

IUPACpropan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate
SMILESCC(C)OC(=O)CC(C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H20O4/c1-12(2)19-16(18)11-13(3)20-15(17)10-9-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3/b10-9+
InChIKeyCMJLGDSLYUOJCA-MDZDMXLPSA-N
MW276.33 g/mol
LogP2.97
Rot. Bonds6

About propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate

propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate (PubChem CID 69304804) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate
PubChem CID69304804
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namepropan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate
SMILESCC(C)OC(=O)CC(C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H20O4/c1-12(2)19-16(18)11-13(3)20-15(17)10-9-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3/b10-9+
InChIKeyCMJLGDSLYUOJCA-MDZDMXLPSA-N
XLogP2.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
CID 175028652
3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
difluoromethyl 3-phenylprop-2-enoate
CID 175215356
1-chloropropyl (E)-3-phenylprop-2-enoate
CID 19931493
diaminomethyl 3-phenylprop-2-enoate
CID 59346009
propan-2-yl 3,3-dimethyl-2-[1-(3-phenylprop-2-enoyloxy)ethyl]butanoate
CID 69305655
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
CID 174981518
propan-2-yl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]hexanoate
CID 69304635
dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
CID 10343064
1,2-diaminoethyl 3-phenylprop-2-enoate
CID 151604287
propan-2-yl 3-(4-chlorophenyl)prop-2-enoate
CID 2755677
propan-2-yl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 67541560

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate?
The IUPAC name of propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate (CID 69304804) is propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate.
What is the SMILES notation for propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate?
The canonical SMILES for propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate is CC(C)OC(=O)CC(C)OC(=O)/C=C/c1ccccc1.
What is the InChIKey of propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate?
The InChIKey is CMJLGDSLYUOJCA-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H20O4/c1-12(2)19-16(18)11-13(3)20-15(17)10-9-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3/b10-9+.
What are the key properties of propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate?
propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate has a molecular weight of 276.33 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate is sourced from PubChem (CID 69304804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).