butanoyl 2-hydroxy-3-methoxybenzoate

C12H14O5 — CID 174943423

IUPACbutanoyl 2-hydroxy-3-methoxybenzoate
SMILESCCCC(=O)OC(=O)c1cccc(OC)c1O
InChIInChI=1S/C12H14O5/c1-3-5-10(13)17-12(15)8-6-4-7-9(16-2)11(8)14/h4,6-7,14H,3,5H2,1-2H3
InChIKeyOYIMUFRBNJHJCD-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.88
Rot. Bonds4

About butanoyl 2-hydroxy-3-methoxybenzoate

butanoyl 2-hydroxy-3-methoxybenzoate (PubChem CID 174943423) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is butanoyl 2-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Namebutanoyl 2-hydroxy-3-methoxybenzoate
PubChem CID174943423
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namebutanoyl 2-hydroxy-3-methoxybenzoate
SMILESCCCC(=O)OC(=O)c1cccc(OC)c1O
InChIInChI=1S/C12H14O5/c1-3-5-10(13)17-12(15)8-6-4-7-9(16-2)11(8)14/h4,6-7,14H,3,5H2,1-2H3
InChIKeyOYIMUFRBNJHJCD-UHFFFAOYSA-N
XLogP1.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3-carbamoyl-2-hydroxyphenyl) butanoate
CID 175058600
prop-2-enyl 2-hydroxy-3-methoxybenzoate
CID 142667265
2,3-dihydroxy-1-(2-hydroxy-3-methoxyphenyl)propan-1-one
CID 141355227
benzyl 2-hydroxy-3-methoxybenzoate
CID 18075523
(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
[2-(methylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18075718
2-hydroxy-3-methoxy-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 61149422
(2-hydroxy-3-methoxyphenyl)-(2-methoxyphenyl)methanone
CID 67681144
2,3-dihydroxy-N'-(2-hydroxy-3-methoxybenzoyl)benzohydrazide
CID 24773714
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-3-methoxybenzoate
CID 18075722
methyl 2-butanoyloxybenzoate
CID 836876
2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-N-propylbenzamide
CID 60655994

Frequently Asked Questions

What is the IUPAC name of butanoyl 2-hydroxy-3-methoxybenzoate?
The IUPAC name of butanoyl 2-hydroxy-3-methoxybenzoate (CID 174943423) is butanoyl 2-hydroxy-3-methoxybenzoate.
What is the SMILES notation for butanoyl 2-hydroxy-3-methoxybenzoate?
The canonical SMILES for butanoyl 2-hydroxy-3-methoxybenzoate is CCCC(=O)OC(=O)c1cccc(OC)c1O.
What is the InChIKey of butanoyl 2-hydroxy-3-methoxybenzoate?
The InChIKey is OYIMUFRBNJHJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-3-5-10(13)17-12(15)8-6-4-7-9(16-2)11(8)14/h4,6-7,14H,3,5H2,1-2H3.
What are the key properties of butanoyl 2-hydroxy-3-methoxybenzoate?
butanoyl 2-hydroxy-3-methoxybenzoate has a molecular weight of 238.24 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl 2-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 174943423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).