ethanol;3-phenylprop-2-enoic acid

C11H14O3 — CID 158830805

IUPACethanol;3-phenylprop-2-enoic acid
SMILESCCO.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C9H8O2.C2H6O/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-3/h1-7H,(H,10,11);3H,2H2,1H3
InChIKeyIXAFVLCVPFFCSD-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.78
Rot. Bonds2

About ethanol;3-phenylprop-2-enoic acid

ethanol;3-phenylprop-2-enoic acid (PubChem CID 158830805) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is ethanol;3-phenylprop-2-enoic acid.

Molecular Properties

Compound Nameethanol;3-phenylprop-2-enoic acid
PubChem CID158830805
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Nameethanol;3-phenylprop-2-enoic acid
SMILESCCO.O=C(O)C=Cc1ccccc1
InChIInChI=1S/C9H8O2.C2H6O/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-3/h1-7H,(H,10,11);3H,2H2,1H3
InChIKeyIXAFVLCVPFFCSD-UHFFFAOYSA-N
XLogP1.78
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731
ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
ethyl acetate;(Z)-3-phenylprop-2-enoic acid
CID 174849368

Frequently Asked Questions

What is the IUPAC name of ethanol;3-phenylprop-2-enoic acid?
The IUPAC name of ethanol;3-phenylprop-2-enoic acid (CID 158830805) is ethanol;3-phenylprop-2-enoic acid.
What is the SMILES notation for ethanol;3-phenylprop-2-enoic acid?
The canonical SMILES for ethanol;3-phenylprop-2-enoic acid is CCO.O=C(O)C=Cc1ccccc1.
What is the InChIKey of ethanol;3-phenylprop-2-enoic acid?
The InChIKey is IXAFVLCVPFFCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.C2H6O/c10-9(11)7-6-8-4-2-1-3-5-8;1-2-3/h1-7H,(H,10,11);3H,2H2,1H3.
What are the key properties of ethanol;3-phenylprop-2-enoic acid?
ethanol;3-phenylprop-2-enoic acid has a molecular weight of 194.23 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;3-phenylprop-2-enoic acid is sourced from PubChem (CID 158830805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).