(2-hydroxy-3-methylbut-2-enyl) benzoate

C12H14O3 — CID 162371830

IUPAC(2-hydroxy-3-methylbut-2-enyl) benzoate
SMILESCC(C)=C(O)COC(=O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-9(2)11(13)8-15-12(14)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3
InChIKeyAYTRJIHSPSSCJU-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.70
Rot. Bonds3

About (2-hydroxy-3-methylbut-2-enyl) benzoate

(2-hydroxy-3-methylbut-2-enyl) benzoate (PubChem CID 162371830) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (2-hydroxy-3-methylbut-2-enyl) benzoate.

Molecular Properties

Compound Name(2-hydroxy-3-methylbut-2-enyl) benzoate
PubChem CID162371830
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(2-hydroxy-3-methylbut-2-enyl) benzoate
SMILESCC(C)=C(O)COC(=O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-9(2)11(13)8-15-12(14)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3
InChIKeyAYTRJIHSPSSCJU-UHFFFAOYSA-N
XLogP2.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

CID 172688243
CID 172688243
(4-methyl-2-oxopent-3-enyl) benzoate
CID 102183557
[2-(methylamino)-2-oxoethyl] benzoate
CID 14033068
2-methylpent-2-enyl benzoate
CID 67081704
[3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate
CID 172857381
CID 158970570
CID 158970570
3-oxobutyl benzoate
CID 10899468
[(Z)-2,3-dihydroxy-3-phenylprop-2-enyl] acetate
CID 70189068
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[2-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
CID 4569147
potassium hydroxymethyl benzoate
CID 22993318
2-benzoyloxyethyl benzoate;ethene
CID 67969171

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-methylbut-2-enyl) benzoate?
The IUPAC name of (2-hydroxy-3-methylbut-2-enyl) benzoate (CID 162371830) is (2-hydroxy-3-methylbut-2-enyl) benzoate.
What is the SMILES notation for (2-hydroxy-3-methylbut-2-enyl) benzoate?
The canonical SMILES for (2-hydroxy-3-methylbut-2-enyl) benzoate is CC(C)=C(O)COC(=O)c1ccccc1.
What is the InChIKey of (2-hydroxy-3-methylbut-2-enyl) benzoate?
The InChIKey is AYTRJIHSPSSCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9(2)11(13)8-15-12(14)10-6-4-3-5-7-10/h3-7,13H,8H2,1-2H3.
What are the key properties of (2-hydroxy-3-methylbut-2-enyl) benzoate?
(2-hydroxy-3-methylbut-2-enyl) benzoate has a molecular weight of 206.24 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-methylbut-2-enyl) benzoate is sourced from PubChem (CID 162371830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).