3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid

C18H18O6 — CID 70212366

IUPAC3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(O)cc1.O=C(O)CCc1ccc(O)cc1
InChIInChI=1S/C9H10O3.C9H8O3/c2*10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12);1-6,10H,(H,11,12)
InChIKeyDZCIIBAPVPRZPQ-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.90
Rot. Bonds5

About 3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid

3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid (PubChem CID 70212366) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
PubChem CID70212366
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(O)cc1.O=C(O)CCc1ccc(O)cc1
InChIInChI=1S/C9H10O3.C9H8O3/c2*10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12);1-6,10H,(H,11,12)
InChIKeyDZCIIBAPVPRZPQ-UHFFFAOYSA-N
XLogP2.90
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropanoic acid;(E)-3-phenylprop-2-enoic acid
CID 175391892
3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid
CID 159639456
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]propanoic acid
CID 169482235
ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710
3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 68584496
3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 822003
(E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid
CID 21254775
3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid
CID 170477084
(E)-1,7-bis(4-hydroxyphenyl)hept-1-ene-3,5-dione;(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one
CID 157010059

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid (CID 70212366) is 3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid is O=C(O)C=Cc1ccc(O)cc1.O=C(O)CCc1ccc(O)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is DZCIIBAPVPRZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.C9H8O3/c2*10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12);1-6,10H,(H,11,12).
What are the key properties of 3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid?
3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 330.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 70212366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).