4-(4-hydroxyphenyl)-3-oxo-2-propan-2-ylbutanal

C13H16O3 — CID 142704090

IUPAC4-(4-hydroxyphenyl)-3-oxo-2-propan-2-ylbutanal
SMILESCC(C)C(C=O)C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C13H16O3/c1-9(2)12(8-14)13(16)7-10-3-5-11(15)6-4-10/h3-6,8-9,12,15H,7H2,1-2H3
InChIKeyAYXHEFVUVVKZKL-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.97
Rot. Bonds5

About 4-(4-hydroxyphenyl)-3-oxo-2-propan-2-ylbutanal

4-(4-hydroxyphenyl)-3-oxo-2-propan-2-ylbutanal (PubChem CID 142704090) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-3-oxo-2-propan-2-ylbutanal.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-3-oxo-2-propan-2-ylbutanal
PubChem CID142704090
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-(4-hydroxyphenyl)-3-oxo-2-propan-2-ylbutanal
SMILESCC(C)C(C=O)C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C13H16O3/c1-9(2)12(8-14)13(16)7-10-3-5-11(15)6-4-10/h3-6,8-9,12,15H,7H2,1-2H3
InChIKeyAYXHEFVUVVKZKL-UHFFFAOYSA-N
XLogP1.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-1-(4-hydroxyphenyl)butan-2-one
CID 66599101
N-[4-(4-hydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 22239429
3-amino-1-(4-hydroxyphenyl)-5-methylhexan-2-one
CID 116553588
3-amino-1-(4-hydroxyphenyl)-4-methylhexan-2-one
CID 116552817
(E)-2-[(4-hydroxyphenyl)methyl]-4-methylpent-2-enoic acid
CID 66804292
1-(4-hydroxyphenyl)propan-2-one
CID 7019274
1,3-bis(4-hydroxyphenyl)propan-2-one
CID 159297209
3-amino-1-(4-hydroxyphenyl)hex-5-en-2-one
CID 116607002
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid
CID 28934153
4-amino-1-(4-hydroxyphenyl)pentan-2-one
CID 116555956
N-(2-hydroxyethyl)-2-(4-hydroxyphenyl)-N-methylacetamide
CID 60681963
1-(4-ethylphenyl)-3,4-dimethylpentan-2-one
CID 114963410

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-3-oxo-2-propan-2-ylbutanal?
The IUPAC name of 4-(4-hydroxyphenyl)-3-oxo-2-propan-2-ylbutanal (CID 142704090) is 4-(4-hydroxyphenyl)-3-oxo-2-propan-2-ylbutanal.
What is the SMILES notation for 4-(4-hydroxyphenyl)-3-oxo-2-propan-2-ylbutanal?
The canonical SMILES for 4-(4-hydroxyphenyl)-3-oxo-2-propan-2-ylbutanal is CC(C)C(C=O)C(=O)Cc1ccc(O)cc1.
What is the InChIKey of 4-(4-hydroxyphenyl)-3-oxo-2-propan-2-ylbutanal?
The InChIKey is AYXHEFVUVVKZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(2)12(8-14)13(16)7-10-3-5-11(15)6-4-10/h3-6,8-9,12,15H,7H2,1-2H3.
What are the key properties of 4-(4-hydroxyphenyl)-3-oxo-2-propan-2-ylbutanal?
4-(4-hydroxyphenyl)-3-oxo-2-propan-2-ylbutanal has a molecular weight of 220.27 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-3-oxo-2-propan-2-ylbutanal is sourced from PubChem (CID 142704090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).