(4-hydroxy-2-methylidenebutyl) benzoate

C12H14O3 — CID 11160042

IUPAC(4-hydroxy-2-methylidenebutyl) benzoate
SMILESC=C(CCO)COC(=O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-10(7-8-13)9-15-12(14)11-5-3-2-4-6-11/h2-6,13H,1,7-9H2
InChIKeyZAPCAANMQPWSFI-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.78
Rot. Bonds5

About (4-hydroxy-2-methylidenebutyl) benzoate

(4-hydroxy-2-methylidenebutyl) benzoate (PubChem CID 11160042) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (4-hydroxy-2-methylidenebutyl) benzoate.

Molecular Properties

Compound Name(4-hydroxy-2-methylidenebutyl) benzoate
PubChem CID11160042
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(4-hydroxy-2-methylidenebutyl) benzoate
SMILESC=C(CCO)COC(=O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-10(7-8-13)9-15-12(14)11-5-3-2-4-6-11/h2-6,13H,1,7-9H2
InChIKeyZAPCAANMQPWSFI-UHFFFAOYSA-N
XLogP1.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-fluoro-4,5-dihydroxy-2-methylidenepentyl) benzoate
CID 67756302
[2-(methylamino)-2-oxoethyl] benzoate
CID 14033068
2-benzoyloxyethyl benzoate;ethene
CID 67969171
potassium hydroxymethyl benzoate
CID 22993318
[3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate
CID 172857381
CID 172688243
CID 172688243
(2-hydroxy-3-methylbut-2-enyl) benzoate
CID 162371830
3-benzoyloxypropanoic acid
CID 21263483
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
4-(benzoyloxymethyl)penta-2,4-dienyl benzoate
CID 135032871
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2-methylidenebutyl) benzoate?
The IUPAC name of (4-hydroxy-2-methylidenebutyl) benzoate (CID 11160042) is (4-hydroxy-2-methylidenebutyl) benzoate.
What is the SMILES notation for (4-hydroxy-2-methylidenebutyl) benzoate?
The canonical SMILES for (4-hydroxy-2-methylidenebutyl) benzoate is C=C(CCO)COC(=O)c1ccccc1.
What is the InChIKey of (4-hydroxy-2-methylidenebutyl) benzoate?
The InChIKey is ZAPCAANMQPWSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-10(7-8-13)9-15-12(14)11-5-3-2-4-6-11/h2-6,13H,1,7-9H2.
What are the key properties of (4-hydroxy-2-methylidenebutyl) benzoate?
(4-hydroxy-2-methylidenebutyl) benzoate has a molecular weight of 206.24 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2-methylidenebutyl) benzoate is sourced from PubChem (CID 11160042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).