butyl 3-(2-hydroxyphenyl)-2-methyl-3-oxopropanoate

C14H18O4 — CID 21365046

IUPACbutyl 3-(2-hydroxyphenyl)-2-methyl-3-oxopropanoate
SMILESCCCCOC(=O)C(C)C(=O)c1ccccc1O
InChIInChI=1S/C14H18O4/c1-3-4-9-18-14(17)10(2)13(16)11-7-5-6-8-12(11)15/h5-8,10,15H,3-4,9H2,1-2H3
InChIKeyJZYIMNXWXHGYKE-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.55
Rot. Bonds6

About butyl 3-(2-hydroxyphenyl)-2-methyl-3-oxopropanoate

butyl 3-(2-hydroxyphenyl)-2-methyl-3-oxopropanoate (PubChem CID 21365046) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is butyl 3-(2-hydroxyphenyl)-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Namebutyl 3-(2-hydroxyphenyl)-2-methyl-3-oxopropanoate
PubChem CID21365046
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namebutyl 3-(2-hydroxyphenyl)-2-methyl-3-oxopropanoate
SMILESCCCCOC(=O)C(C)C(=O)c1ccccc1O
InChIInChI=1S/C14H18O4/c1-3-4-9-18-14(17)10(2)13(16)11-7-5-6-8-12(11)15/h5-8,10,15H,3-4,9H2,1-2H3
InChIKeyJZYIMNXWXHGYKE-UHFFFAOYSA-N
XLogP2.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

magnesium;butyl 2-hydroxybenzoate;chromium;hydride
CID 174457991
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
(2-butoxycarbonylphenyl) 2-hydroxybenzoate
CID 59687397
dibutyl benzene-1,2-dicarboxylate
CID 69108201
icosyl 2-hydroxybenzoate
CID 19044963
hexacosyl 2-hydroxybenzoate
CID 19044965
hexyl 2-hydroxybenzoate
CID 22629
ethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035566
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
butyl 2-hydroxybenzoate;butyl pentanoate
CID 174922540

Frequently Asked Questions

What is the IUPAC name of butyl 3-(2-hydroxyphenyl)-2-methyl-3-oxopropanoate?
The IUPAC name of butyl 3-(2-hydroxyphenyl)-2-methyl-3-oxopropanoate (CID 21365046) is butyl 3-(2-hydroxyphenyl)-2-methyl-3-oxopropanoate.
What is the SMILES notation for butyl 3-(2-hydroxyphenyl)-2-methyl-3-oxopropanoate?
The canonical SMILES for butyl 3-(2-hydroxyphenyl)-2-methyl-3-oxopropanoate is CCCCOC(=O)C(C)C(=O)c1ccccc1O.
What is the InChIKey of butyl 3-(2-hydroxyphenyl)-2-methyl-3-oxopropanoate?
The InChIKey is JZYIMNXWXHGYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-4-9-18-14(17)10(2)13(16)11-7-5-6-8-12(11)15/h5-8,10,15H,3-4,9H2,1-2H3.
What are the key properties of butyl 3-(2-hydroxyphenyl)-2-methyl-3-oxopropanoate?
butyl 3-(2-hydroxyphenyl)-2-methyl-3-oxopropanoate has a molecular weight of 250.29 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2-hydroxyphenyl)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 21365046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).