1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate

C13H16O3 — CID 175028652

IUPAC1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
SMILESCOCC(C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H16O3/c1-11(10-15-2)16-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+
InChIKeyGLTNSMRJPGQDRV-CMDGGOBGSA-N
MW220.27 g/mol
LogP2.28
Rot. Bonds5

About 1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate

1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate (PubChem CID 175028652) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
PubChem CID175028652
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
SMILESCOCC(C)OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C13H16O3/c1-11(10-15-2)16-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+
InChIKeyGLTNSMRJPGQDRV-CMDGGOBGSA-N
XLogP2.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate
CID 69304804
bis(1-methoxypropan-2-yl) (E)-but-2-enedioate
CID 19782902
3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
[(2S)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 93483150
dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
CID 10343064
1-chloropropyl (E)-3-phenylprop-2-enoate
CID 19931493
diaminomethyl 3-phenylprop-2-enoate
CID 59346009
difluoromethyl 3-phenylprop-2-enoate
CID 175215356
1-(4-hydroxybutoxy)ethyl (E)-3-phenylprop-2-enoate
CID 143811808
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
CID 174981518
1,2-diaminoethyl 3-phenylprop-2-enoate
CID 151604287
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate?
The IUPAC name of 1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate (CID 175028652) is 1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate is COCC(C)OC(=O)/C=C/c1ccccc1.
What is the InChIKey of 1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate?
The InChIKey is GLTNSMRJPGQDRV-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H16O3/c1-11(10-15-2)16-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+.
What are the key properties of 1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate?
1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 175028652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).