[2-(4-bromobutoxy)-2-oxoethyl] 2-hydroxybenzoate

C13H15BrO5 — CID 58083667

IUPAC[2-(4-bromobutoxy)-2-oxoethyl] 2-hydroxybenzoate
SMILESO=C(COC(=O)c1ccccc1O)OCCCCBr
InChIInChI=1S/C13H15BrO5/c14-7-3-4-8-18-12(16)9-19-13(17)10-5-1-2-6-11(10)15/h1-2,5-6,15H,3-4,7-9H2
InChIKeyHMEWOGHVRCOUOG-UHFFFAOYSA-N
MW331.16 g/mol
LogP2.27
Rot. Bonds7

About [2-(4-bromobutoxy)-2-oxoethyl] 2-hydroxybenzoate

[2-(4-bromobutoxy)-2-oxoethyl] 2-hydroxybenzoate (PubChem CID 58083667) has the molecular formula C13H15BrO5 and a molecular weight of 331.16 g/mol. Its IUPAC name is [2-(4-bromobutoxy)-2-oxoethyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(4-bromobutoxy)-2-oxoethyl] 2-hydroxybenzoate
PubChem CID58083667
Molecular FormulaC13H15BrO5
Molecular Weight331.16 g/mol
Exact Mass330.01
IUPAC Name[2-(4-bromobutoxy)-2-oxoethyl] 2-hydroxybenzoate
SMILESO=C(COC(=O)c1ccccc1O)OCCCCBr
InChIInChI=1S/C13H15BrO5/c14-7-3-4-8-18-12(16)9-19-13(17)10-5-1-2-6-11(10)15/h1-2,5-6,15H,3-4,7-9H2
InChIKeyHMEWOGHVRCOUOG-UHFFFAOYSA-N
XLogP2.27
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-hydroxybenzoate;butyl pentanoate
CID 174922540
icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
CID 67727649
sodium;hydride;octadecyl 2-hydroxybenzoate
CID 174913846
calcium;hydride;tetradecyl 2-hydroxybenzoate
CID 174852965
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
ethane;(2-hydroxybenzoyl)oxymethyl 2-hydroxybenzoate;methane
CID 159507892
magnesium;butyl 2-hydroxybenzoate;chromium;hydride
CID 174457991
[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-bromoacetyl)oxybenzoate;[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-nitrooxyacetyl)oxybenzoate
CID 159740220

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromobutoxy)-2-oxoethyl] 2-hydroxybenzoate?
The IUPAC name of [2-(4-bromobutoxy)-2-oxoethyl] 2-hydroxybenzoate (CID 58083667) is [2-(4-bromobutoxy)-2-oxoethyl] 2-hydroxybenzoate.
What is the SMILES notation for [2-(4-bromobutoxy)-2-oxoethyl] 2-hydroxybenzoate?
The canonical SMILES for [2-(4-bromobutoxy)-2-oxoethyl] 2-hydroxybenzoate is O=C(COC(=O)c1ccccc1O)OCCCCBr.
What is the InChIKey of [2-(4-bromobutoxy)-2-oxoethyl] 2-hydroxybenzoate?
The InChIKey is HMEWOGHVRCOUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO5/c14-7-3-4-8-18-12(16)9-19-13(17)10-5-1-2-6-11(10)15/h1-2,5-6,15H,3-4,7-9H2.
What are the key properties of [2-(4-bromobutoxy)-2-oxoethyl] 2-hydroxybenzoate?
[2-(4-bromobutoxy)-2-oxoethyl] 2-hydroxybenzoate has a molecular weight of 331.16 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromobutoxy)-2-oxoethyl] 2-hydroxybenzoate is sourced from PubChem (CID 58083667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).