benzyl 5-hydroxy-4-methylpentanoate

C13H18O3 — CID 70002041

IUPACbenzyl 5-hydroxy-4-methylpentanoate
SMILESCC(CO)CCC(=O)OCc1ccccc1
InChIInChI=1S/C13H18O3/c1-11(9-14)7-8-13(15)16-10-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3
InChIKeyGVZOUQHBZSLGNP-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.14
Rot. Bonds6

About benzyl 5-hydroxy-4-methylpentanoate

benzyl 5-hydroxy-4-methylpentanoate (PubChem CID 70002041) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is benzyl 5-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl 5-hydroxy-4-methylpentanoate
PubChem CID70002041
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namebenzyl 5-hydroxy-4-methylpentanoate
SMILESCC(CO)CCC(=O)OCc1ccccc1
InChIInChI=1S/C13H18O3/c1-11(9-14)7-8-13(15)16-10-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3
InChIKeyGVZOUQHBZSLGNP-UHFFFAOYSA-N
XLogP2.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (4S)-4-fluoropentanoate
CID 162416936
benzyl (4R,5R)-4,5-dichlorohexanoate
CID 166446710
(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid
CID 70073990
benzyl (4S)-4-amino-6-methyl-5-oxoheptanoate
CID 126547548
benzyl 5-hydroxyhexanoate
CID 86132450
benzyl (3R)-6-hydroxy-3-methylhexanoate
CID 58080848
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
benzyl 4-acetyloxy-4-aminobutanoate
CID 138751106
benzyl 6-hydroxy-5-methylheptanoate
CID 163967493
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 3-hydroxybutanoate
CID 562226

Frequently Asked Questions

What is the IUPAC name of benzyl 5-hydroxy-4-methylpentanoate?
The IUPAC name of benzyl 5-hydroxy-4-methylpentanoate (CID 70002041) is benzyl 5-hydroxy-4-methylpentanoate.
What is the SMILES notation for benzyl 5-hydroxy-4-methylpentanoate?
The canonical SMILES for benzyl 5-hydroxy-4-methylpentanoate is CC(CO)CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-hydroxy-4-methylpentanoate?
The InChIKey is GVZOUQHBZSLGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-11(9-14)7-8-13(15)16-10-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3.
What are the key properties of benzyl 5-hydroxy-4-methylpentanoate?
benzyl 5-hydroxy-4-methylpentanoate has a molecular weight of 222.28 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-hydroxy-4-methylpentanoate is sourced from PubChem (CID 70002041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).