[(E)-4-hydroxy-3-methylbut-2-enyl] 2-hydroxybenzoate

C12H14O4 — CID 101417724

IUPAC[(E)-4-hydroxy-3-methylbut-2-enyl] 2-hydroxybenzoate
SMILESC/C(=C\COC(=O)c1ccccc1O)CO
InChIInChI=1S/C12H14O4/c1-9(8-13)6-7-16-12(15)10-4-2-3-5-11(10)14/h2-6,13-14H,7-8H2,1H3/b9-6+
InChIKeyZHBNZYWJCHZKLZ-RMKNXTFCSA-N
MW222.24 g/mol
LogP1.49
Rot. Bonds4

About [(E)-4-hydroxy-3-methylbut-2-enyl] 2-hydroxybenzoate

[(E)-4-hydroxy-3-methylbut-2-enyl] 2-hydroxybenzoate (PubChem CID 101417724) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is [(E)-4-hydroxy-3-methylbut-2-enyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[(E)-4-hydroxy-3-methylbut-2-enyl] 2-hydroxybenzoate
PubChem CID101417724
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name[(E)-4-hydroxy-3-methylbut-2-enyl] 2-hydroxybenzoate
SMILESC/C(=C\COC(=O)c1ccccc1O)CO
InChIInChI=1S/C12H14O4/c1-9(8-13)6-7-16-12(15)10-4-2-3-5-11(10)14/h2-6,13-14H,7-8H2,1H3/b9-6+
InChIKeyZHBNZYWJCHZKLZ-RMKNXTFCSA-N
XLogP1.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] 2-hydroxybenzoate
CID 141183954
[(E)-hex-2-enyl] 2-hydroxybenzoate
CID 6437473
ethoxyethane;prop-2-enyl 2-hydroxybenzoate
CID 68931624
ethane;(2-hydroxybenzoyl)oxymethyl 2-hydroxybenzoate;methane
CID 159507892
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
2-O-(3-methylbut-2-enyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 6423572
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate
CID 67644130
3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate
CID 72641597
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
2-chloroethyl 2-hydroxybenzoate
CID 13052757
2-fluoroethyl 2-hydroxybenzoate
CID 158044446
amino 2-hydroxybenzoate
CID 12598418

Frequently Asked Questions

What is the IUPAC name of [(E)-4-hydroxy-3-methylbut-2-enyl] 2-hydroxybenzoate?
The IUPAC name of [(E)-4-hydroxy-3-methylbut-2-enyl] 2-hydroxybenzoate (CID 101417724) is [(E)-4-hydroxy-3-methylbut-2-enyl] 2-hydroxybenzoate.
What is the SMILES notation for [(E)-4-hydroxy-3-methylbut-2-enyl] 2-hydroxybenzoate?
The canonical SMILES for [(E)-4-hydroxy-3-methylbut-2-enyl] 2-hydroxybenzoate is C/C(=C\COC(=O)c1ccccc1O)CO.
What is the InChIKey of [(E)-4-hydroxy-3-methylbut-2-enyl] 2-hydroxybenzoate?
The InChIKey is ZHBNZYWJCHZKLZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H14O4/c1-9(8-13)6-7-16-12(15)10-4-2-3-5-11(10)14/h2-6,13-14H,7-8H2,1H3/b9-6+.
What are the key properties of [(E)-4-hydroxy-3-methylbut-2-enyl] 2-hydroxybenzoate?
[(E)-4-hydroxy-3-methylbut-2-enyl] 2-hydroxybenzoate has a molecular weight of 222.24 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-hydroxy-3-methylbut-2-enyl] 2-hydroxybenzoate is sourced from PubChem (CID 101417724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).