ethyl 2-benzyl-3-hydroxyhexanoate

C15H22O3 — CID 134853996

IUPACethyl 2-benzyl-3-hydroxyhexanoate
SMILESCCCC(O)C(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C15H22O3/c1-3-8-14(16)13(15(17)18-4-2)11-12-9-6-5-7-10-12/h5-7,9-10,13-14,16H,3-4,8,11H2,1-2H3
InChIKeyBQJDOQKHKHEVLW-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.57
Rot. Bonds7

About ethyl 2-benzyl-3-hydroxyhexanoate

ethyl 2-benzyl-3-hydroxyhexanoate (PubChem CID 134853996) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 2-benzyl-3-hydroxyhexanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-hydroxyhexanoate
PubChem CID134853996
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl 2-benzyl-3-hydroxyhexanoate
SMILESCCCC(O)C(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C15H22O3/c1-3-8-14(16)13(15(17)18-4-2)11-12-9-6-5-7-10-12/h5-7,9-10,13-14,16H,3-4,8,11H2,1-2H3
InChIKeyBQJDOQKHKHEVLW-UHFFFAOYSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693
3-benzyl-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 69330508
2-benzyl-4-ethoxy-3-hydroxy-4-oxobutanoic acid
CID 22022904
ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate
CID 11459321
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
ethyl 2-benzyl-3-hydroxy-3-propanoyloxypropanoate
CID 600827
1-phenylhexane-2,3-diol
CID 68731092
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
(2S)-2-amino-3-benzylbutanedioic acid;ethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 89183775

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-hydroxyhexanoate?
The IUPAC name of ethyl 2-benzyl-3-hydroxyhexanoate (CID 134853996) is ethyl 2-benzyl-3-hydroxyhexanoate.
What is the SMILES notation for ethyl 2-benzyl-3-hydroxyhexanoate?
The canonical SMILES for ethyl 2-benzyl-3-hydroxyhexanoate is CCCC(O)C(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl 2-benzyl-3-hydroxyhexanoate?
The InChIKey is BQJDOQKHKHEVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-8-14(16)13(15(17)18-4-2)11-12-9-6-5-7-10-12/h5-7,9-10,13-14,16H,3-4,8,11H2,1-2H3.
What are the key properties of ethyl 2-benzyl-3-hydroxyhexanoate?
ethyl 2-benzyl-3-hydroxyhexanoate has a molecular weight of 250.34 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-hydroxyhexanoate is sourced from PubChem (CID 134853996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).