3-methylbut-3-enyl 4-hydroxybenzoate

C12H14O3 — CID 118490878

IUPAC3-methylbut-3-enyl 4-hydroxybenzoate
SMILESC=C(C)CCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C12H14O3/c1-9(2)7-8-15-12(14)10-3-5-11(13)6-4-10/h3-6,13H,1,7-8H2,2H3
InChIKeyRWYWPJMTQVQCGK-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.52
Rot. Bonds4

About 3-methylbut-3-enyl 4-hydroxybenzoate

3-methylbut-3-enyl 4-hydroxybenzoate (PubChem CID 118490878) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-methylbut-3-enyl 4-hydroxybenzoate.

Molecular Properties

Compound Name3-methylbut-3-enyl 4-hydroxybenzoate
PubChem CID118490878
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-methylbut-3-enyl 4-hydroxybenzoate
SMILESC=C(C)CCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C12H14O3/c1-9(2)7-8-15-12(14)10-3-5-11(13)6-4-10/h3-6,13H,1,7-8H2,2H3
InChIKeyRWYWPJMTQVQCGK-UHFFFAOYSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methylbut-3-enyl 4-hydroxybenzoate 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

4-hydroxy-2-(3-methylbut-3-enyl)benzoic acid;3-methylbut-3-enyl 4-hydroxybenzoate
CID 161024842
propyl 4-hydroxybenzoate
CID 66683808
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-hydroxybenzoate
CID 118331665
2-(2-methylprop-2-enoyloxy)ethyl 4-(4-hydroxyphenyl)benzoate
CID 89122297
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
prop-1-ene;propyl 4-hydroxybenzoate
CID 67107873
2-(3-methyl-2-methylidenebutanoyl)oxyethyl 4-hydroxybenzoate
CID 89091469
ethane;2-(4-hydroxyphenyl)ethyl 4-hydroxybenzoate
CID 162013248
2-trimethylsilylethyl 4-hydroxybenzoate
CID 10847549

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-enyl 4-hydroxybenzoate?
The IUPAC name of 3-methylbut-3-enyl 4-hydroxybenzoate (CID 118490878) is 3-methylbut-3-enyl 4-hydroxybenzoate.
What is the SMILES notation for 3-methylbut-3-enyl 4-hydroxybenzoate?
The canonical SMILES for 3-methylbut-3-enyl 4-hydroxybenzoate is C=C(C)CCOC(=O)c1ccc(O)cc1.
What is the InChIKey of 3-methylbut-3-enyl 4-hydroxybenzoate?
The InChIKey is RWYWPJMTQVQCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9(2)7-8-15-12(14)10-3-5-11(13)6-4-10/h3-6,13H,1,7-8H2,2H3.
What are the key properties of 3-methylbut-3-enyl 4-hydroxybenzoate?
3-methylbut-3-enyl 4-hydroxybenzoate has a molecular weight of 206.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-enyl 4-hydroxybenzoate is sourced from PubChem (CID 118490878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).