2-hydroxypropanoate;(E)-3-phenylprop-2-enoate

C12H12O5-2 — CID 21183403

IUPAC2-hydroxypropanoate;(E)-3-phenylprop-2-enoate
SMILESCC(O)C(=O)[O-].O=C([O-])/C=C/c1ccccc1
InChIInChI=1S/C9H8O2.C3H6O3/c10-9(11)7-6-8-4-2-1-3-5-8;1-2(4)3(5)6/h1-7H,(H,10,11);2,4H,1H3,(H,5,6)/p-2/b7-6+;
InChIKeyUFUWBQHZFOEMSC-UHDJGPCESA-L
MW236.22 g/mol
LogP-1.43
Rot. Bonds3

About 2-hydroxypropanoate;(E)-3-phenylprop-2-enoate

2-hydroxypropanoate;(E)-3-phenylprop-2-enoate (PubChem CID 21183403) has the molecular formula C12H12O5-2 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-hydroxypropanoate;(E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2-hydroxypropanoate;(E)-3-phenylprop-2-enoate
PubChem CID21183403
Molecular FormulaC12H12O5-2
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name2-hydroxypropanoate;(E)-3-phenylprop-2-enoate
SMILESCC(O)C(=O)[O-].O=C([O-])/C=C/c1ccccc1
InChIInChI=1S/C9H8O2.C3H6O3/c10-9(11)7-6-8-4-2-1-3-5-8;1-2(4)3(5)6/h1-7H,(H,10,11);2,4H,1H3,(H,5,6)/p-2/b7-6+;
InChIKeyUFUWBQHZFOEMSC-UHDJGPCESA-L
XLogP-1.43
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-1.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium (Z)-3-phenylprop-2-enoate
CID 23717933
tetrakis(3-phenylprop-2-enoate);tin(4+)
CID 157178082
barium(2+);bis(3-phenylprop-2-enoate)
CID 57371058
europium(2+);bis(3-phenylprop-2-enoate)
CID 173196474
lithium 3-phenylprop-2-enoate
CID 67041801
disodium;4-methylpentanoic acid;bis(3-phenylprop-2-enoate)
CID 174884732
potassium 2-oxo-4-phenylbut-3-enoate
CID 67784014
(E)-2-oxo-4-phenylbut-3-enoate
CID 6994167
2-hydroxypropanoate;phenylmercury(1+)
CID 67544272
potassium;bis(2-benzofuran-1,3-dione);carbanide;methanolate;(E)-3-phenylprop-2-enoate;vanadium
CID 157388324
iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid
CID 87966578
(E)-4-fluoro-1-phenylpent-1-en-3-one
CID 164677372

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropanoate;(E)-3-phenylprop-2-enoate?
The IUPAC name of 2-hydroxypropanoate;(E)-3-phenylprop-2-enoate (CID 21183403) is 2-hydroxypropanoate;(E)-3-phenylprop-2-enoate.
What is the SMILES notation for 2-hydroxypropanoate;(E)-3-phenylprop-2-enoate?
The canonical SMILES for 2-hydroxypropanoate;(E)-3-phenylprop-2-enoate is CC(O)C(=O)[O-].O=C([O-])/C=C/c1ccccc1.
What is the InChIKey of 2-hydroxypropanoate;(E)-3-phenylprop-2-enoate?
The InChIKey is UFUWBQHZFOEMSC-UHDJGPCESA-L. The full InChI is InChI=1S/C9H8O2.C3H6O3/c10-9(11)7-6-8-4-2-1-3-5-8;1-2(4)3(5)6/h1-7H,(H,10,11);2,4H,1H3,(H,5,6)/p-2/b7-6+;.
What are the key properties of 2-hydroxypropanoate;(E)-3-phenylprop-2-enoate?
2-hydroxypropanoate;(E)-3-phenylprop-2-enoate has a molecular weight of 236.22 g/mol, XLogP of -1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropanoate;(E)-3-phenylprop-2-enoate is sourced from PubChem (CID 21183403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).