ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate

C13H16O4 — CID 20644926

IUPACethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(CC(O)O)cc1
InChIInChI=1S/C13H16O4/c1-2-17-13(16)8-7-10-3-5-11(6-4-10)9-12(14)15/h3-8,12,14-15H,2,9H2,1H3/b8-7+
InChIKeyZHWZATVEJYZCHU-BQYQJAHWSA-N
MW236.27 g/mol
LogP1.12
Rot. Bonds5

About ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate

ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate (PubChem CID 20644926) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate
PubChem CID20644926
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(CC(O)O)cc1
InChIInChI=1S/C13H16O4/c1-2-17-13(16)8-7-10-3-5-11(6-4-10)9-12(14)15/h3-8,12,14-15H,2,9H2,1H3/b8-7+
InChIKeyZHWZATVEJYZCHU-BQYQJAHWSA-N
XLogP1.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
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CID 57023493
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054
ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate
CID 18923354
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
CID 86308026
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate (CID 20644926) is ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(CC(O)O)cc1.
What is the InChIKey of ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate?
The InChIKey is ZHWZATVEJYZCHU-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-17-13(16)8-7-10-3-5-11(6-4-10)9-12(14)15/h3-8,12,14-15H,2,9H2,1H3/b8-7+.
What are the key properties of ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate?
ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate has a molecular weight of 236.27 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 20644926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).