(1,1-dihydroxy-2-phenylethyl) (E)-but-2-enoate

C12H14O4 — CID 87791035

IUPAC(1,1-dihydroxy-2-phenylethyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(O)(O)Cc1ccccc1
InChIInChI=1S/C12H14O4/c1-2-6-11(13)16-12(14,15)9-10-7-4-3-5-8-10/h2-8,14-15H,9H2,1H3/b6-2+
InChIKeyMCRIKQYCRLEEHE-QHHAFSJGSA-N
MW222.24 g/mol
LogP0.99
Rot. Bonds4

About (1,1-dihydroxy-2-phenylethyl) (E)-but-2-enoate

(1,1-dihydroxy-2-phenylethyl) (E)-but-2-enoate (PubChem CID 87791035) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (1,1-dihydroxy-2-phenylethyl) (E)-but-2-enoate.

Molecular Properties

Compound Name(1,1-dihydroxy-2-phenylethyl) (E)-but-2-enoate
PubChem CID87791035
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(1,1-dihydroxy-2-phenylethyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(O)(O)Cc1ccccc1
InChIInChI=1S/C12H14O4/c1-2-6-11(13)16-12(14,15)9-10-7-4-3-5-8-10/h2-8,14-15H,9H2,1H3/b6-2+
InChIKeyMCRIKQYCRLEEHE-QHHAFSJGSA-N
XLogP0.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.99
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

benzyl (E)-but-2-enoate
CID 5356259
2-phenylethyl (E)-but-2-enoate
CID 5354304
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739
N,N-dibenzylbut-2-enamide
CID 71340814
(2E,5E)-1-phenylhepta-2,5-dien-4-one
CID 102247041
[(E)-but-2-enoyl] benzoate
CID 87397529
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
(E)-4,4-dimethyl-5-phenylpent-2-enoic acid
CID 22261491
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
(2S)-2-benzyl-2-(methoxycarbonylamino)hex-4-enoic acid
CID 67916313
1-phenylpropyl (E)-but-2-enoate
CID 22706710
[(E)-3-phenylprop-2-enyl] (E)-but-2-enoate
CID 20693228

Frequently Asked Questions

What is the IUPAC name of (1,1-dihydroxy-2-phenylethyl) (E)-but-2-enoate?
The IUPAC name of (1,1-dihydroxy-2-phenylethyl) (E)-but-2-enoate (CID 87791035) is (1,1-dihydroxy-2-phenylethyl) (E)-but-2-enoate.
What is the SMILES notation for (1,1-dihydroxy-2-phenylethyl) (E)-but-2-enoate?
The canonical SMILES for (1,1-dihydroxy-2-phenylethyl) (E)-but-2-enoate is C/C=C/C(=O)OC(O)(O)Cc1ccccc1.
What is the InChIKey of (1,1-dihydroxy-2-phenylethyl) (E)-but-2-enoate?
The InChIKey is MCRIKQYCRLEEHE-QHHAFSJGSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-6-11(13)16-12(14,15)9-10-7-4-3-5-8-10/h2-8,14-15H,9H2,1H3/b6-2+.
What are the key properties of (1,1-dihydroxy-2-phenylethyl) (E)-but-2-enoate?
(1,1-dihydroxy-2-phenylethyl) (E)-but-2-enoate has a molecular weight of 222.24 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dihydroxy-2-phenylethyl) (E)-but-2-enoate is sourced from PubChem (CID 87791035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).