2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C12H14O5 — CID 5319874

IUPAC2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1)OCC(O)CO
InChIInChI=1S/C12H14O5/c13-7-11(15)8-17-12(16)6-3-9-1-4-10(14)5-2-9/h1-6,11,13-15H,7-8H2/b6-3+
InChIKeyYUQSZTOOHLGKGG-ZZXKWVIFSA-N
MW238.24 g/mol
LogP0.30
Rot. Bonds5

About 2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 5319874) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID5319874
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1)OCC(O)CO
InChIInChI=1S/C12H14O5/c13-7-11(15)8-17-12(16)6-3-9-1-4-10(14)5-2-9/h1-6,11,13-15H,7-8H2/b6-3+
InChIKeyYUQSZTOOHLGKGG-ZZXKWVIFSA-N
XLogP0.30
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

P-Coumaric Acid
CID 637542
Cinoxate
CID 5373773
Methyl-P-Coumarate
CID 5319562
Ethyl Caffeate
CID 5317238
Hispidin
CID 54685921
Ethyl Ferulate
CID 736681
Cis-P-Coumaric Acid
CID 1549106
Bisnoryangonin
CID 54680478
Methyl Caffeate
CID 689075
2-Hydroxy-3-(4-hydroxyphenyl)propenoic acid
CID 636708
Ethyl coumarate
CID 676946
1-O-(4-coumaroyl)-beta-D-glucose
CID 14158117

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of 2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 5319874) is 2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for 2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)cc1)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is YUQSZTOOHLGKGG-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H14O5/c13-7-11(15)8-17-12(16)6-3-9-1-4-10(14)5-2-9/h1-6,11,13-15H,7-8H2/b6-3+.
What are the key properties of 2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 238.24 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 5319874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).