(4-hydroxy-2,3-dimethylphenyl) 3-methylbut-2-enoate

C13H16O3 — CID 558246

IUPAC(4-hydroxy-2,3-dimethylphenyl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)Oc1ccc(O)c(C)c1C
InChIInChI=1S/C13H16O3/c1-8(2)7-13(15)16-12-6-5-11(14)9(3)10(12)4/h5-7,14H,1-4H3
InChIKeyNJYJPVUSWRFZPG-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.88
Rot. Bonds2

About (4-hydroxy-2,3-dimethylphenyl) 3-methylbut-2-enoate

(4-hydroxy-2,3-dimethylphenyl) 3-methylbut-2-enoate (PubChem CID 558246) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (4-hydroxy-2,3-dimethylphenyl) 3-methylbut-2-enoate.

Molecular Properties

Compound Name(4-hydroxy-2,3-dimethylphenyl) 3-methylbut-2-enoate
PubChem CID558246
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(4-hydroxy-2,3-dimethylphenyl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)Oc1ccc(O)c(C)c1C
InChIInChI=1S/C13H16O3/c1-8(2)7-13(15)16-12-6-5-11(14)9(3)10(12)4/h5-7,14H,1-4H3
InChIKeyNJYJPVUSWRFZPG-UHFFFAOYSA-N
XLogP2.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-acetylphenyl) 3-methylbut-2-enoate
CID 86069754
1-(2,4-dihydroxy-3-methylphenyl)-3-methylbut-2-en-1-one
CID 14161321
silyl 3-methylbut-2-enoate
CID 172808710
2,3-dimethylbenzene-1,4-diol;hydrate
CID 172699169
[3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 171591123
(4-formyl-2,3-dimethylphenyl) acetate
CID 88936009
[4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 167388470
(3,4-dichlorophenyl) 3-methylbut-2-enoate
CID 532360
(3-acetyloxy-2,4-dihydroxyphenyl) acetate
CID 23045362
(3-chlorophenyl) 3-methylbut-2-enoate
CID 12733013
(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
CID 68947092
formic acid;2,3,4-trimethylphenol
CID 67747401

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2,3-dimethylphenyl) 3-methylbut-2-enoate?
The IUPAC name of (4-hydroxy-2,3-dimethylphenyl) 3-methylbut-2-enoate (CID 558246) is (4-hydroxy-2,3-dimethylphenyl) 3-methylbut-2-enoate.
What is the SMILES notation for (4-hydroxy-2,3-dimethylphenyl) 3-methylbut-2-enoate?
The canonical SMILES for (4-hydroxy-2,3-dimethylphenyl) 3-methylbut-2-enoate is CC(C)=CC(=O)Oc1ccc(O)c(C)c1C.
What is the InChIKey of (4-hydroxy-2,3-dimethylphenyl) 3-methylbut-2-enoate?
The InChIKey is NJYJPVUSWRFZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8(2)7-13(15)16-12-6-5-11(14)9(3)10(12)4/h5-7,14H,1-4H3.
What are the key properties of (4-hydroxy-2,3-dimethylphenyl) 3-methylbut-2-enoate?
(4-hydroxy-2,3-dimethylphenyl) 3-methylbut-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2,3-dimethylphenyl) 3-methylbut-2-enoate is sourced from PubChem (CID 558246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).