1-(2,4-dihydroxy-3-methylphenyl)-3-methylbut-2-en-1-one

C12H14O3 — CID 14161321

IUPAC1-(2,4-dihydroxy-3-methylphenyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1ccc(O)c(C)c1O
InChIInChI=1S/C12H14O3/c1-7(2)6-11(14)9-4-5-10(13)8(3)12(9)15/h4-6,13,15H,1-3H3
InChIKeyCHQZAQWGEMCLGF-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.56
Rot. Bonds2

About 1-(2,4-dihydroxy-3-methylphenyl)-3-methylbut-2-en-1-one

1-(2,4-dihydroxy-3-methylphenyl)-3-methylbut-2-en-1-one (PubChem CID 14161321) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-(2,4-dihydroxy-3-methylphenyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(2,4-dihydroxy-3-methylphenyl)-3-methylbut-2-en-1-one
PubChem CID14161321
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name1-(2,4-dihydroxy-3-methylphenyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1ccc(O)c(C)c1O
InChIInChI=1S/C12H14O3/c1-7(2)6-11(14)9-4-5-10(13)8(3)12(9)15/h4-6,13,15H,1-3H3
InChIKeyCHQZAQWGEMCLGF-UHFFFAOYSA-N
XLogP2.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-1-(2,4-dihydroxy-3-methylphenyl)hexa-2,4-dien-1-one
CID 10198313
1-(2-hydroxyphenyl)-3-methylbut-2-en-1-one
CID 15261544
1-(2,5-dihydroxyphenyl)-3-methylbut-2-en-1-one
CID 86168329
1-(2,4-dihydroxy-3-methylphenyl)ethylideneazanium
CID 147141238
1-(2-hydroxy-3-methoxyphenyl)-3-methylbut-2-en-1-one
CID 13480864
2-chloro-1-(2,4-dihydroxy-3-methylphenyl)propan-1-one
CID 141444178
1-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-one
CID 115780794
1-(2-fluoro-4-methylphenyl)-3-methylbut-2-en-1-one
CID 115780792
methyl 3,4-dihydroxy-5-(3-methylbut-2-enoyl)benzoate
CID 10354719
2-(2,4-dihydroxy-3-methylbenzoyl)benzoic acid
CID 21083111
1-(2,4-dihydroxy-3-methylphenyl)pentan-1-one
CID 131700078
(4-hydroxy-2,3-dimethylphenyl) 3-methylbut-2-enoate
CID 558246

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxy-3-methylphenyl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(2,4-dihydroxy-3-methylphenyl)-3-methylbut-2-en-1-one (CID 14161321) is 1-(2,4-dihydroxy-3-methylphenyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(2,4-dihydroxy-3-methylphenyl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(2,4-dihydroxy-3-methylphenyl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1ccc(O)c(C)c1O.
What is the InChIKey of 1-(2,4-dihydroxy-3-methylphenyl)-3-methylbut-2-en-1-one?
The InChIKey is CHQZAQWGEMCLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-7(2)6-11(14)9-4-5-10(13)8(3)12(9)15/h4-6,13,15H,1-3H3.
What are the key properties of 1-(2,4-dihydroxy-3-methylphenyl)-3-methylbut-2-en-1-one?
1-(2,4-dihydroxy-3-methylphenyl)-3-methylbut-2-en-1-one has a molecular weight of 206.24 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxy-3-methylphenyl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 14161321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).