2,3-dihydroxypropyl (E)-3-phenylprop-2-enoate

C12H14O4 — CID 12637043

IUPAC2,3-dihydroxypropyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC(O)CO
InChIInChI=1S/C12H14O4/c13-8-11(14)9-16-12(15)7-6-10-4-2-1-3-5-10/h1-7,11,13-14H,8-9H2/b7-6+
InChIKeyLECCRMLPHATJIB-VOTSOKGWSA-N
MW222.24 g/mol
LogP0.60
Rot. Bonds5

About 2,3-dihydroxypropyl (E)-3-phenylprop-2-enoate

2,3-dihydroxypropyl (E)-3-phenylprop-2-enoate (PubChem CID 12637043) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (E)-3-phenylprop-2-enoate
PubChem CID12637043
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2,3-dihydroxypropyl (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)OCC(O)CO
InChIInChI=1S/C12H14O4/c13-8-11(14)9-16-12(15)7-6-10-4-2-1-3-5-10/h1-7,11,13-14H,8-9H2/b7-6+
InChIKeyLECCRMLPHATJIB-VOTSOKGWSA-N
XLogP0.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 2,3-dihydroxypropyl (E)-3-phenylprop-2-enoate (CID 12637043) is 2,3-dihydroxypropyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 2,3-dihydroxypropyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 2,3-dihydroxypropyl (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (E)-3-phenylprop-2-enoate?
The InChIKey is LECCRMLPHATJIB-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H14O4/c13-8-11(14)9-16-12(15)7-6-10-4-2-1-3-5-10/h1-7,11,13-14H,8-9H2/b7-6+.
What are the key properties of 2,3-dihydroxypropyl (E)-3-phenylprop-2-enoate?
2,3-dihydroxypropyl (E)-3-phenylprop-2-enoate has a molecular weight of 222.24 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 12637043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).