ethyl 2-(3-bromopropyl)-6-hydroxybenzoate

C12H15BrO3 — CID 134642008

IUPACethyl 2-(3-bromopropyl)-6-hydroxybenzoate
SMILESCCOC(=O)c1c(O)cccc1CCCBr
InChIInChI=1S/C12H15BrO3/c1-2-16-12(15)11-9(6-4-8-13)5-3-7-10(11)14/h3,5,7,14H,2,4,6,8H2,1H3
InChIKeyNCUVSYHBKBVMPJ-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.90
Rot. Bonds5

About ethyl 2-(3-bromopropyl)-6-hydroxybenzoate

ethyl 2-(3-bromopropyl)-6-hydroxybenzoate (PubChem CID 134642008) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is ethyl 2-(3-bromopropyl)-6-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 2-(3-bromopropyl)-6-hydroxybenzoate
PubChem CID134642008
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Nameethyl 2-(3-bromopropyl)-6-hydroxybenzoate
SMILESCCOC(=O)c1c(O)cccc1CCCBr
InChIInChI=1S/C12H15BrO3/c1-2-16-12(15)11-9(6-4-8-13)5-3-7-10(11)14/h3,5,7,14H,2,4,6,8H2,1H3
InChIKeyNCUVSYHBKBVMPJ-UHFFFAOYSA-N
XLogP2.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(bromomethyl)-6-hydroxybenzoate
CID 69031020
ethyl 2-(3-bromopropyl)-6-cyanobenzoate
CID 134643074
ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate
CID 134644460
ethyl 2-(3-bromo-2-oxopropyl)-6-hydroxybenzoate
CID 134641025
ethyl 2-hydroxy-6-[(E)-pentadec-8-enyl]benzoate
CID 102317584
ethyl 3-(3-bromopropyl)-2-methylsulfanylbenzoate
CID 134644992
ethyl 2-amino-6-hydroxybenzoate
CID 70700315
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
3-[3-(bromomethyl)-2-ethoxycarbonylphenyl]propanoic acid
CID 134648712
ethyl 5-bromo-2-(3-bromopropyl)benzoate
CID 134633528
ethyl 4-amino-3-(3-bromopropyl)benzoate
CID 134643213
ethyl 4-(2-hydroxyphenyl)butanoate
CID 22461645

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromopropyl)-6-hydroxybenzoate?
The IUPAC name of ethyl 2-(3-bromopropyl)-6-hydroxybenzoate (CID 134642008) is ethyl 2-(3-bromopropyl)-6-hydroxybenzoate.
What is the SMILES notation for ethyl 2-(3-bromopropyl)-6-hydroxybenzoate?
The canonical SMILES for ethyl 2-(3-bromopropyl)-6-hydroxybenzoate is CCOC(=O)c1c(O)cccc1CCCBr.
What is the InChIKey of ethyl 2-(3-bromopropyl)-6-hydroxybenzoate?
The InChIKey is NCUVSYHBKBVMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-2-16-12(15)11-9(6-4-8-13)5-3-7-10(11)14/h3,5,7,14H,2,4,6,8H2,1H3.
What are the key properties of ethyl 2-(3-bromopropyl)-6-hydroxybenzoate?
ethyl 2-(3-bromopropyl)-6-hydroxybenzoate has a molecular weight of 287.15 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromopropyl)-6-hydroxybenzoate is sourced from PubChem (CID 134642008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).