3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid

C18H16O10 — CID 159175185

IUPAC3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(O)c(O)c(O)c1.O=C(O)C=Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/2C9H8O5/c2*10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h2*1-4,10-11,14H,(H,12,13)
InChIKeyKMENBSWWCGPORQ-UHFFFAOYSA-N
MW392.32 g/mol
LogP1.80
Rot. Bonds4

About 3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid

3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid (PubChem CID 159175185) has the molecular formula C18H16O10 and a molecular weight of 392.32 g/mol. Its IUPAC name is 3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
PubChem CID159175185
Molecular FormulaC18H16O10
Molecular Weight392.32 g/mol
Exact Mass392.07
IUPAC Name3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(O)c(O)c(O)c1.O=C(O)C=Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/2C9H8O5/c2*10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h2*1-4,10-11,14H,(H,12,13)
InChIKeyKMENBSWWCGPORQ-UHFFFAOYSA-N
XLogP1.80
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.32
LogP ≤ 51.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
CID 10105070
1,7-bis(3,4,5-trihydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 85325543
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
(E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid
CID 101152481
(E)-3-(3-hydroxy-4,5-dinitrosophenyl)prop-2-enoic acid
CID 88958245
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 689095
(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
CID 6442148
5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid
CID 10466624
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213
4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate
CID 54725791

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid (CID 159175185) is 3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid is O=C(O)C=Cc1cc(O)c(O)c(O)c1.O=C(O)C=Cc1cc(O)c(O)c(O)c1.
What is the InChIKey of 3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid?
The InChIKey is KMENBSWWCGPORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8O5/c2*10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h2*1-4,10-11,14H,(H,12,13).
What are the key properties of 3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid?
3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid has a molecular weight of 392.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 159175185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).