4-but-2-en-2-yl-5-methylbenzene-1,2-diol

C11H14O2 — CID 123309072

IUPAC4-but-2-en-2-yl-5-methylbenzene-1,2-diol
SMILESCC=C(C)c1cc(O)c(O)cc1C
InChIInChI=1S/C11H14O2/c1-4-7(2)9-6-11(13)10(12)5-8(9)3/h4-6,12-13H,1-3H3
InChIKeyHCBQYTFCZNGWIT-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.83
Rot. Bonds1

About 4-but-2-en-2-yl-5-methylbenzene-1,2-diol

4-but-2-en-2-yl-5-methylbenzene-1,2-diol (PubChem CID 123309072) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-but-2-en-2-yl-5-methylbenzene-1,2-diol.

Molecular Properties

Compound Name4-but-2-en-2-yl-5-methylbenzene-1,2-diol
PubChem CID123309072
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name4-but-2-en-2-yl-5-methylbenzene-1,2-diol
SMILESCC=C(C)c1cc(O)c(O)cc1C
InChIInChI=1S/C11H14O2/c1-4-7(2)9-6-11(13)10(12)5-8(9)3/h4-6,12-13H,1-3H3
InChIKeyHCBQYTFCZNGWIT-UHFFFAOYSA-N
XLogP2.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-but-2-en-2-yl-5-methylbenzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Eugenol
CID 3314
4-tert-Butylcatechol
CID 7381
Hydroxytyrosol
CID 82755
Masoprocol
CID 71398
3,4-Dimethylphenol
CID 7249
2,3-Dimethylphenol
CID 10687
3-Ethylphenol
CID 12101
4-Propylguaiacol
CID 17739
Nordihydroguaretic acid
CID 4534
2,3-Dihydroxynaphthalene
CID 7091
4-Methylcatechol
CID 9958
3-Methylcatechol
CID 340

Frequently Asked Questions

What is the IUPAC name of 4-but-2-en-2-yl-5-methylbenzene-1,2-diol?
The IUPAC name of 4-but-2-en-2-yl-5-methylbenzene-1,2-diol (CID 123309072) is 4-but-2-en-2-yl-5-methylbenzene-1,2-diol.
What is the SMILES notation for 4-but-2-en-2-yl-5-methylbenzene-1,2-diol?
The canonical SMILES for 4-but-2-en-2-yl-5-methylbenzene-1,2-diol is CC=C(C)c1cc(O)c(O)cc1C.
What is the InChIKey of 4-but-2-en-2-yl-5-methylbenzene-1,2-diol?
The InChIKey is HCBQYTFCZNGWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-4-7(2)9-6-11(13)10(12)5-8(9)3/h4-6,12-13H,1-3H3.
What are the key properties of 4-but-2-en-2-yl-5-methylbenzene-1,2-diol?
4-but-2-en-2-yl-5-methylbenzene-1,2-diol has a molecular weight of 178.23 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-en-2-yl-5-methylbenzene-1,2-diol is sourced from PubChem (CID 123309072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).