3-[2,4-dihydroxy-3-(2-phenylethenyl)phenyl]-2-methylpropanal

C18H18O3 — CID 87902751

IUPAC3-[2,4-dihydroxy-3-(2-phenylethenyl)phenyl]-2-methylpropanal
SMILESCC(C=O)Cc1ccc(O)c(C=Cc2ccccc2)c1O
InChIInChI=1S/C18H18O3/c1-13(12-19)11-15-8-10-17(20)16(18(15)21)9-7-14-5-3-2-4-6-14/h2-10,12-13,20-21H,11H2,1H3
InChIKeyWQSORKXGIHOYIE-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.65
Rot. Bonds5

About 3-[2,4-dihydroxy-3-(2-phenylethenyl)phenyl]-2-methylpropanal

3-[2,4-dihydroxy-3-(2-phenylethenyl)phenyl]-2-methylpropanal (PubChem CID 87902751) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[2,4-dihydroxy-3-(2-phenylethenyl)phenyl]-2-methylpropanal.

Molecular Properties

Compound Name3-[2,4-dihydroxy-3-(2-phenylethenyl)phenyl]-2-methylpropanal
PubChem CID87902751
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name3-[2,4-dihydroxy-3-(2-phenylethenyl)phenyl]-2-methylpropanal
SMILESCC(C=O)Cc1ccc(O)c(C=Cc2ccccc2)c1O
InChIInChI=1S/C18H18O3/c1-13(12-19)11-15-8-10-17(20)16(18(15)21)9-7-14-5-3-2-4-6-14/h2-10,12-13,20-21H,11H2,1H3
InChIKeyWQSORKXGIHOYIE-UHFFFAOYSA-N
XLogP3.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(2-phenylethenyl)benzene-1,3-diol
CID 135318520
but-2-enedioic acid;2,3,4-tris(2-phenylethenyl)phenol
CID 159401430
acetic acid;stilbene
CID 172803728
CID 172791684
CID 172791684
(2S)-2-methyl-3-phenylpropanal;(2S)-2-methyl-3-phenylpropan-1-ol
CID 91547293
3-hydroxy-4-(2-phenylethenyl)cyclobut-3-ene-1,2-dione
CID 91203784
2-methyl-4-[(E)-3-phenylprop-2-enyl]benzene-1,3-diol
CID 14224897
(E)-2,4-dimethyl-5-phenylpent-4-enal
CID 58390606
(E,7S,14S)-14-methyl-15-oxo-7-[(E)-2-phenylethenyl]pentadec-2-enoic acid
CID 162827675
stilbene;sulfuric acid
CID 67612140
2-(3-methylbut-1-enyl)-5-(2-phenylethenyl)benzene-1,3-diol
CID 74402961
1-[2-[(E)-2-phenylethenyl]phenyl]propan-2-ol
CID 158078399

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dihydroxy-3-(2-phenylethenyl)phenyl]-2-methylpropanal?
The IUPAC name of 3-[2,4-dihydroxy-3-(2-phenylethenyl)phenyl]-2-methylpropanal (CID 87902751) is 3-[2,4-dihydroxy-3-(2-phenylethenyl)phenyl]-2-methylpropanal.
What is the SMILES notation for 3-[2,4-dihydroxy-3-(2-phenylethenyl)phenyl]-2-methylpropanal?
The canonical SMILES for 3-[2,4-dihydroxy-3-(2-phenylethenyl)phenyl]-2-methylpropanal is CC(C=O)Cc1ccc(O)c(C=Cc2ccccc2)c1O.
What is the InChIKey of 3-[2,4-dihydroxy-3-(2-phenylethenyl)phenyl]-2-methylpropanal?
The InChIKey is WQSORKXGIHOYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-13(12-19)11-15-8-10-17(20)16(18(15)21)9-7-14-5-3-2-4-6-14/h2-10,12-13,20-21H,11H2,1H3.
What are the key properties of 3-[2,4-dihydroxy-3-(2-phenylethenyl)phenyl]-2-methylpropanal?
3-[2,4-dihydroxy-3-(2-phenylethenyl)phenyl]-2-methylpropanal has a molecular weight of 282.34 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dihydroxy-3-(2-phenylethenyl)phenyl]-2-methylpropanal is sourced from PubChem (CID 87902751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).