3-methylbuta-1,3-dienyl 2-hydroxybenzoate

C12H12O3 — CID 141031106

IUPAC3-methylbuta-1,3-dienyl 2-hydroxybenzoate
SMILESC=C(C)C=COC(=O)c1ccccc1O
InChIInChI=1S/C12H12O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-8,13H,1H2,2H3
InChIKeyZQQAFGNTSITHNV-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.64
Rot. Bonds3

About 3-methylbuta-1,3-dienyl 2-hydroxybenzoate

3-methylbuta-1,3-dienyl 2-hydroxybenzoate (PubChem CID 141031106) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 3-methylbuta-1,3-dienyl 2-hydroxybenzoate.

Molecular Properties

Compound Name3-methylbuta-1,3-dienyl 2-hydroxybenzoate
PubChem CID141031106
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name3-methylbuta-1,3-dienyl 2-hydroxybenzoate
SMILESC=C(C)C=COC(=O)c1ccccc1O
InChIInChI=1S/C12H12O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-8,13H,1H2,2H3
InChIKeyZQQAFGNTSITHNV-UHFFFAOYSA-N
XLogP2.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethene;ethenyl 2-hydroxybenzoate
CID 159926426
calcium;acetyl 2-hydroxybenzoate;hydride
CID 173063515
strontium;acetyl 2-hydroxybenzoate;hydride
CID 172999846
2-O-acetyl 1-O-(2-acetyloxyethenyl) benzene-1,2-dicarboxylate
CID 174376355
3-(2-hydroxyphenyl)but-3-en-2-one
CID 15090741
ethane;(2-hydroxybenzoyl)oxymethyl 2-hydroxybenzoate;methane
CID 159507892
2-(2-acetyloxyethenoxycarbonyl)benzoic acid
CID 174658388
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
2-penta-1,3-dien-2-ylphenol
CID 123148511
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
1-(2-hydroxyphenyl)-3-methoxyprop-2-en-1-one
CID 175205354

Frequently Asked Questions

What is the IUPAC name of 3-methylbuta-1,3-dienyl 2-hydroxybenzoate?
The IUPAC name of 3-methylbuta-1,3-dienyl 2-hydroxybenzoate (CID 141031106) is 3-methylbuta-1,3-dienyl 2-hydroxybenzoate.
What is the SMILES notation for 3-methylbuta-1,3-dienyl 2-hydroxybenzoate?
The canonical SMILES for 3-methylbuta-1,3-dienyl 2-hydroxybenzoate is C=C(C)C=COC(=O)c1ccccc1O.
What is the InChIKey of 3-methylbuta-1,3-dienyl 2-hydroxybenzoate?
The InChIKey is ZQQAFGNTSITHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-8,13H,1H2,2H3.
What are the key properties of 3-methylbuta-1,3-dienyl 2-hydroxybenzoate?
3-methylbuta-1,3-dienyl 2-hydroxybenzoate has a molecular weight of 204.22 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbuta-1,3-dienyl 2-hydroxybenzoate is sourced from PubChem (CID 141031106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).