ethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate

C13H17BrO3 — CID 134641156

IUPACethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1cc(CO)cc(CCCBr)c1
InChIInChI=1S/C13H17BrO3/c1-2-17-13(16)12-7-10(4-3-5-14)6-11(8-12)9-15/h6-8,15H,2-5,9H2,1H3
InChIKeyIBDNZRHLNRWAIK-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.68
Rot. Bonds6

About ethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate

ethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate (PubChem CID 134641156) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is ethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate
PubChem CID134641156
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Nameethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1cc(CO)cc(CCCBr)c1
InChIInChI=1S/C13H17BrO3/c1-2-17-13(16)12-7-10(4-3-5-14)6-11(8-12)9-15/h6-8,15H,2-5,9H2,1H3
InChIKeyIBDNZRHLNRWAIK-UHFFFAOYSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.68
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 3-(bromomethyl)-5-(3-bromopropyl)benzoate
CID 134648745
ethyl 3-(chloromethyl)-5-(3-chloropropyl)benzoate
CID 134649125
ethyl 3-(dipropylcarbamoyl)-5-(hydroxymethyl)benzoate
CID 21086103
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
ethyl 3-(bromomethyl)-5-(3-methoxy-3-oxopropyl)benzoate
CID 134648734
diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)phenyl]methoxy]-5-(hydroxymethyl)phenoxy]methyl]benzene-1,3-dicarboxylate
CID 23255595
ethyl 3-(3-chloropropyl)-5-sulfanylbenzoate
CID 134645353
ethyl 4-amino-3-(3-bromopropyl)benzoate
CID 134643213
3-(bromomethyl)-5-ethoxycarbonylbenzoic acid
CID 69129934
ethyl 3-bromo-5-(3-oxopropyl)benzoate
CID 134632899
methyl 3-(3-bromopropyl)-5-chlorobenzoate
CID 134649009
ethyl 4-(3-bromopropyl)-2-chlorobenzoate
CID 134645155

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate?
The IUPAC name of ethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate (CID 134641156) is ethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate.
What is the SMILES notation for ethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate?
The canonical SMILES for ethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate is CCOC(=O)c1cc(CO)cc(CCCBr)c1.
What is the InChIKey of ethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate?
The InChIKey is IBDNZRHLNRWAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-2-17-13(16)12-7-10(4-3-5-14)6-11(8-12)9-15/h6-8,15H,2-5,9H2,1H3.
What are the key properties of ethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate?
ethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate has a molecular weight of 301.18 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromopropyl)-5-(hydroxymethyl)benzoate is sourced from PubChem (CID 134641156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).