1-(2,5-dihydroxyphenyl)-3-methylbut-2-en-1-one

C11H12O3 — CID 86168329

IUPAC1-(2,5-dihydroxyphenyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cc(O)ccc1O
InChIInChI=1S/C11H12O3/c1-7(2)5-11(14)9-6-8(12)3-4-10(9)13/h3-6,12-13H,1-2H3
InChIKeyNGGQWOLOGKVNIW-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.25
Rot. Bonds2

About 1-(2,5-dihydroxyphenyl)-3-methylbut-2-en-1-one

1-(2,5-dihydroxyphenyl)-3-methylbut-2-en-1-one (PubChem CID 86168329) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 1-(2,5-dihydroxyphenyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(2,5-dihydroxyphenyl)-3-methylbut-2-en-1-one
PubChem CID86168329
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name1-(2,5-dihydroxyphenyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cc(O)ccc1O
InChIInChI=1S/C11H12O3/c1-7(2)5-11(14)9-6-8(12)3-4-10(9)13/h3-6,12-13H,1-2H3
InChIKeyNGGQWOLOGKVNIW-UHFFFAOYSA-N
XLogP2.25
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyphenyl)-3-methylbut-2-en-1-one
CID 15261544
8-(2,5-dihydroxyphenyl)-2,6-dimethyl-8-oxoocta-2,6-dienoic acid
CID 76609559
1-[2-hydroxy-5-(2-methoxyethyl)phenyl]-3-methylbut-2-en-1-one
CID 91508709
1-(2,4-dihydroxy-3-methylphenyl)-3-methylbut-2-en-1-one
CID 14161321
1-(2,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 69261993
2,5-dihydroxybenzoic acid;methanol
CID 174970806
2-[(E)-N-hydroxy-C-methylcarbonimidoyl]benzene-1,4-diol
CID 135589061
1-(2,5-dihydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 71334768
1-(2,5-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 3981090
2,5-dihydroxybenzoic acid;dihydrate
CID 140769659
lithium 2,5-dihydroxybenzoate
CID 55251260
N-(2,5-dihydroxybenzoyl)-2,5-dihydroxybenzamide
CID 91463347

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxyphenyl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(2,5-dihydroxyphenyl)-3-methylbut-2-en-1-one (CID 86168329) is 1-(2,5-dihydroxyphenyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(2,5-dihydroxyphenyl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(2,5-dihydroxyphenyl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1cc(O)ccc1O.
What is the InChIKey of 1-(2,5-dihydroxyphenyl)-3-methylbut-2-en-1-one?
The InChIKey is NGGQWOLOGKVNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-7(2)5-11(14)9-6-8(12)3-4-10(9)13/h3-6,12-13H,1-2H3.
What are the key properties of 1-(2,5-dihydroxyphenyl)-3-methylbut-2-en-1-one?
1-(2,5-dihydroxyphenyl)-3-methylbut-2-en-1-one has a molecular weight of 192.21 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxyphenyl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 86168329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).