4-hydroxy-2-(3-hydroxyphenyl)but-3-enal

C10H10O3 — CID 173404310

IUPAC4-hydroxy-2-(3-hydroxyphenyl)but-3-enal
SMILESO=CC(C=CO)c1cccc(O)c1
InChIInChI=1S/C10H10O3/c11-5-4-9(7-12)8-2-1-3-10(13)6-8/h1-7,9,11,13H
InChIKeyYQMTUXHRWAEJPX-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.75
Rot. Bonds3

About 4-hydroxy-2-(3-hydroxyphenyl)but-3-enal

4-hydroxy-2-(3-hydroxyphenyl)but-3-enal (PubChem CID 173404310) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 4-hydroxy-2-(3-hydroxyphenyl)but-3-enal.

Molecular Properties

Compound Name4-hydroxy-2-(3-hydroxyphenyl)but-3-enal
PubChem CID173404310
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name4-hydroxy-2-(3-hydroxyphenyl)but-3-enal
SMILESO=CC(C=CO)c1cccc(O)c1
InChIInChI=1S/C10H10O3/c11-5-4-9(7-12)8-2-1-3-10(13)6-8/h1-7,9,11,13H
InChIKeyYQMTUXHRWAEJPX-UHFFFAOYSA-N
XLogP1.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-2-(3-hydroxyphenyl)propanal
CID 84777697
N-[(3-hydroxyphenyl)-phenylmethyl]formamide
CID 86676910
2-(3-hydroxyphenyl)-2-sulfanylacetamide
CID 173431407
(3R)-3-(3-hydroxyphenyl)hex-4-enoic acid
CID 67430735
2-(3-hydroxyphenyl)-2-(thian-4-yl)acetaldehyde
CID 105498159
2-fluoro-3-hydroxy-3-(3-hydroxyphenyl)propanoic acid
CID 79366255
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(3-hydroxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 4127688
2-(3-hydroxyphenyl)-2-pyrrolidin-3-ylacetaldehyde
CID 105457558
[(1S)-1-(3-hydroxyphenyl)ethyl]urea
CID 130686101
3-(dithiophen-2-ylmethyl)phenol
CID 46201100
3-fluoro-2-(3-hydroxyphenyl)propanenitrile
CID 131606676
3-[(1S)-1-amino-2,2-difluoroethyl]phenol
CID 130987764

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-hydroxyphenyl)but-3-enal?
The IUPAC name of 4-hydroxy-2-(3-hydroxyphenyl)but-3-enal (CID 173404310) is 4-hydroxy-2-(3-hydroxyphenyl)but-3-enal.
What is the SMILES notation for 4-hydroxy-2-(3-hydroxyphenyl)but-3-enal?
The canonical SMILES for 4-hydroxy-2-(3-hydroxyphenyl)but-3-enal is O=CC(C=CO)c1cccc(O)c1.
What is the InChIKey of 4-hydroxy-2-(3-hydroxyphenyl)but-3-enal?
The InChIKey is YQMTUXHRWAEJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c11-5-4-9(7-12)8-2-1-3-10(13)6-8/h1-7,9,11,13H.
What are the key properties of 4-hydroxy-2-(3-hydroxyphenyl)but-3-enal?
4-hydroxy-2-(3-hydroxyphenyl)but-3-enal has a molecular weight of 178.19 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-hydroxyphenyl)but-3-enal is sourced from PubChem (CID 173404310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).