1,2-dihydroxyethyl (E)-2-methyl-3-phenoxyprop-2-enoate

C12H14O5 — CID 140618660

IUPAC1,2-dihydroxyethyl (E)-2-methyl-3-phenoxyprop-2-enoate
SMILESC/C(=C\Oc1ccccc1)C(=O)OC(O)CO
InChIInChI=1S/C12H14O5/c1-9(12(15)17-11(14)7-13)8-16-10-5-3-2-4-6-10/h2-6,8,11,13-14H,7H2,1H3/b9-8+
InChIKeyZKJUSEPZAWFVJO-CMDGGOBGSA-N
MW238.24 g/mol
LogP0.82
Rot. Bonds5

About 1,2-dihydroxyethyl (E)-2-methyl-3-phenoxyprop-2-enoate

1,2-dihydroxyethyl (E)-2-methyl-3-phenoxyprop-2-enoate (PubChem CID 140618660) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 1,2-dihydroxyethyl (E)-2-methyl-3-phenoxyprop-2-enoate.

Molecular Properties

Compound Name1,2-dihydroxyethyl (E)-2-methyl-3-phenoxyprop-2-enoate
PubChem CID140618660
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name1,2-dihydroxyethyl (E)-2-methyl-3-phenoxyprop-2-enoate
SMILESC/C(=C\Oc1ccccc1)C(=O)OC(O)CO
InChIInChI=1S/C12H14O5/c1-9(12(15)17-11(14)7-13)8-16-10-5-3-2-4-6-10/h2-6,8,11,13-14H,7H2,1H3/b9-8+
InChIKeyZKJUSEPZAWFVJO-CMDGGOBGSA-N
XLogP0.82
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxyethyl (E)-2-methyl-3-phenoxyprop-2-enoate?
The IUPAC name of 1,2-dihydroxyethyl (E)-2-methyl-3-phenoxyprop-2-enoate (CID 140618660) is 1,2-dihydroxyethyl (E)-2-methyl-3-phenoxyprop-2-enoate.
What is the SMILES notation for 1,2-dihydroxyethyl (E)-2-methyl-3-phenoxyprop-2-enoate?
The canonical SMILES for 1,2-dihydroxyethyl (E)-2-methyl-3-phenoxyprop-2-enoate is C/C(=C\Oc1ccccc1)C(=O)OC(O)CO.
What is the InChIKey of 1,2-dihydroxyethyl (E)-2-methyl-3-phenoxyprop-2-enoate?
The InChIKey is ZKJUSEPZAWFVJO-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H14O5/c1-9(12(15)17-11(14)7-13)8-16-10-5-3-2-4-6-10/h2-6,8,11,13-14H,7H2,1H3/b9-8+.
What are the key properties of 1,2-dihydroxyethyl (E)-2-methyl-3-phenoxyprop-2-enoate?
1,2-dihydroxyethyl (E)-2-methyl-3-phenoxyprop-2-enoate has a molecular weight of 238.24 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxyethyl (E)-2-methyl-3-phenoxyprop-2-enoate is sourced from PubChem (CID 140618660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).