ethyl (2S)-2-[(3-bromophenyl)methyl]-6-hydroxyhexanoate

C15H21BrO3 — CID 129383991

IUPACethyl (2S)-2-[(3-bromophenyl)methyl]-6-hydroxyhexanoate
SMILESCCOC(=O)[C@@H](CCCCO)Cc1cccc(Br)c1
InChIInChI=1S/C15H21BrO3/c1-2-19-15(18)13(7-3-4-9-17)10-12-6-5-8-14(16)11-12/h5-6,8,11,13,17H,2-4,7,9-10H2,1H3/t13-/m0/s1
InChIKeyABHJMMCXIAPMGZ-ZDUSSCGKSA-N
MW329.23 g/mol
LogP3.33
Rot. Bonds8

About ethyl (2S)-2-[(3-bromophenyl)methyl]-6-hydroxyhexanoate

ethyl (2S)-2-[(3-bromophenyl)methyl]-6-hydroxyhexanoate (PubChem CID 129383991) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is ethyl (2S)-2-[(3-bromophenyl)methyl]-6-hydroxyhexanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3-bromophenyl)methyl]-6-hydroxyhexanoate
PubChem CID129383991
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Nameethyl (2S)-2-[(3-bromophenyl)methyl]-6-hydroxyhexanoate
SMILESCCOC(=O)[C@@H](CCCCO)Cc1cccc(Br)c1
InChIInChI=1S/C15H21BrO3/c1-2-19-15(18)13(7-3-4-9-17)10-12-6-5-8-14(16)11-12/h5-6,8,11,13,17H,2-4,7,9-10H2,1H3/t13-/m0/s1
InChIKeyABHJMMCXIAPMGZ-ZDUSSCGKSA-N
XLogP3.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3-bromophenyl)methyl]-3-(methylamino)propanoate
CID 44890952
2-[(3-bromophenyl)methyl]pentanoyl chloride
CID 150172455
6-amino-2-[(3-bromophenyl)methyl]hexanoic acid
CID 104681509
ethyl (2R)-5-(3-bromophenyl)-2-methyl-3-oxopentanoate
CID 129395805
ethyl 2-[(3-bromophenyl)methoxy]propanoate
CID 82827861
(3-bromophenyl)methyl 2-aminopentanoate
CID 82824771
1-(3-bromophenyl)octan-2-ol
CID 63411241
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
2-[(3-bromophenyl)methyl]heptan-1-amine
CID 63495988
1-(3-bromophenyl)-3-ethoxy-3-methylbutan-2-amine
CID 116726195
2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid
CID 115514742
ethyl 2-[(3-bromophenyl)methylamino]butanoate
CID 64669533

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3-bromophenyl)methyl]-6-hydroxyhexanoate?
The IUPAC name of ethyl (2S)-2-[(3-bromophenyl)methyl]-6-hydroxyhexanoate (CID 129383991) is ethyl (2S)-2-[(3-bromophenyl)methyl]-6-hydroxyhexanoate.
What is the SMILES notation for ethyl (2S)-2-[(3-bromophenyl)methyl]-6-hydroxyhexanoate?
The canonical SMILES for ethyl (2S)-2-[(3-bromophenyl)methyl]-6-hydroxyhexanoate is CCOC(=O)[C@@H](CCCCO)Cc1cccc(Br)c1.
What is the InChIKey of ethyl (2S)-2-[(3-bromophenyl)methyl]-6-hydroxyhexanoate?
The InChIKey is ABHJMMCXIAPMGZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-2-19-15(18)13(7-3-4-9-17)10-12-6-5-8-14(16)11-12/h5-6,8,11,13,17H,2-4,7,9-10H2,1H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-[(3-bromophenyl)methyl]-6-hydroxyhexanoate?
ethyl (2S)-2-[(3-bromophenyl)methyl]-6-hydroxyhexanoate has a molecular weight of 329.23 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(3-bromophenyl)methyl]-6-hydroxyhexanoate is sourced from PubChem (CID 129383991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).