benzyl 5-hydroxyhexanoate

C13H18O3 — CID 86132450

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

About benzyl 5-hydroxyhexanoate

benzyl 5-hydroxyhexanoate (PubChem CID 86132450) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is benzyl 5-hydroxyhexanoate.

Molecular Properties

Compound Namebenzyl 5-hydroxyhexanoate
PubChem CID86132450
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namebenzyl 5-hydroxyhexanoate
SMILESCC(O)CCCC(=O)OCc1ccccc1
InChIInChI=1S/C13H18O3/c1-11(14)6-5-9-13(15)16-10-12-7-3-2-4-8-12/h2-4,7-8,11,14H,5-6,9-10H2,1H3
InChIKeyVQLHTFJPOABUAL-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 6-hydroxy-5-methylheptanoate
CID 163967493
benzyl 3-hydroxybutanoate
CID 562226
benzyl (5S)-5-amino-5-(methylamino)pentanoate
CID 95383649
benzyl 6-hydroxydecanoate
CID 154601453
benzyl (4S)-4-fluoropentanoate
CID 162416936
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
benzyl 4-phenylbutanoate
CID 11961623
benzyl 5-hydroxy-4-methylpentanoate
CID 70002041
benzyl 12-oxotridecanoate
CID 21035822
benzyl heptadecanoate
CID 522569
5-O-benzyl 1-O,1-O-diethyl 2-aminopentane-1,1,5-tricarboxylate
CID 174391048
dibenzyl 2-acetamidohexanedioate
CID 11811063

Frequently Asked Questions

What is the IUPAC name of benzyl 5-hydroxyhexanoate?
The IUPAC name of benzyl 5-hydroxyhexanoate (CID 86132450) is benzyl 5-hydroxyhexanoate.
What is the SMILES notation for benzyl 5-hydroxyhexanoate?
The canonical SMILES for benzyl 5-hydroxyhexanoate is CC(O)CCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-hydroxyhexanoate?
The InChIKey is VQLHTFJPOABUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-11(14)6-5-9-13(15)16-10-12-7-3-2-4-8-12/h2-4,7-8,11,14H,5-6,9-10H2,1H3.
What are the key properties of benzyl 5-hydroxyhexanoate?
benzyl 5-hydroxyhexanoate has a molecular weight of 222.28 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-hydroxyhexanoate is sourced from PubChem (CID 86132450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).