benzene-1,3-diol;2-methylbut-2-enoic acid

C11H14O4 — CID 174283653

IUPACbenzene-1,3-diol;2-methylbut-2-enoic acid
SMILESCC=C(C)C(=O)O.Oc1cccc(O)c1
InChIInChI=1S/C6H6O2.C5H8O2/c7-5-2-1-3-6(8)4-5;1-3-4(2)5(6)7/h1-4,7-8H;3H,1-2H3,(H,6,7)
InChIKeyBSPHLBDREYQNHE-UHFFFAOYSA-N
MW210.23 g/mol
LogP2.13
Rot. Bonds1

About benzene-1,3-diol;2-methylbut-2-enoic acid

benzene-1,3-diol;2-methylbut-2-enoic acid (PubChem CID 174283653) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is benzene-1,3-diol;2-methylbut-2-enoic acid.

Molecular Properties

Compound Namebenzene-1,3-diol;2-methylbut-2-enoic acid
PubChem CID174283653
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namebenzene-1,3-diol;2-methylbut-2-enoic acid
SMILESCC=C(C)C(=O)O.Oc1cccc(O)c1
InChIInChI=1S/C6H6O2.C5H8O2/c7-5-2-1-3-6(8)4-5;1-3-4(2)5(6)7/h1-4,7-8H;3H,1-2H3,(H,6,7)
InChIKeyBSPHLBDREYQNHE-UHFFFAOYSA-N
XLogP2.13
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzene-1,3-diol;2-methylbut-2-enoic acid 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

benzene-1,3-diol;hexakis(prop-2-enoic acid)
CID 158588762
2-methylbut-2-enoic acid;terephthalic acid
CID 161452509
2-methylbut-2-enoic acid;yttrium
CID 76824008
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281
2-methylbut-2-enoic acid;silane
CID 173038853
acetic acid;(E)-2-methylbut-2-enoic acid
CID 88739712
bis(benzene-1,3-diol);formaldehyde
CID 174734201
benzene-1,3-diol;phenol
CID 23218590
bis(benzene-1,3-diol);hydrate
CID 174320343
benzene-1,3-diol;bis(rutherfordium)
CID 140661178
bis(benzene-1,3-diol);methane
CID 70633400
benzene-1,3-diol;tris(yttrium)
CID 23386139

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;2-methylbut-2-enoic acid?
The IUPAC name of benzene-1,3-diol;2-methylbut-2-enoic acid (CID 174283653) is benzene-1,3-diol;2-methylbut-2-enoic acid.
What is the SMILES notation for benzene-1,3-diol;2-methylbut-2-enoic acid?
The canonical SMILES for benzene-1,3-diol;2-methylbut-2-enoic acid is CC=C(C)C(=O)O.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;2-methylbut-2-enoic acid?
The InChIKey is BSPHLBDREYQNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.C5H8O2/c7-5-2-1-3-6(8)4-5;1-3-4(2)5(6)7/h1-4,7-8H;3H,1-2H3,(H,6,7).
What are the key properties of benzene-1,3-diol;2-methylbut-2-enoic acid?
benzene-1,3-diol;2-methylbut-2-enoic acid has a molecular weight of 210.23 g/mol, XLogP of 2.13, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;2-methylbut-2-enoic acid is sourced from PubChem (CID 174283653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).