benzyl 3-hydroxybutanoate

C11H14O3 — CID 562226

IUPACbenzyl 3-hydroxybutanoate
SMILESCC(O)CC(=O)OCc1ccccc1
InChIInChI=1S/C11H14O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3
InChIKeyVIQYYDLSPZAIJW-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.50
Rot. Bonds4

About benzyl 3-hydroxybutanoate

benzyl 3-hydroxybutanoate (PubChem CID 562226) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is benzyl 3-hydroxybutanoate.

Molecular Properties

Compound Namebenzyl 3-hydroxybutanoate
PubChem CID562226
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namebenzyl 3-hydroxybutanoate
SMILESCC(O)CC(=O)OCc1ccccc1
InChIInChI=1S/C11H14O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3
InChIKeyVIQYYDLSPZAIJW-UHFFFAOYSA-N
XLogP1.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3,4-dimethylhexanoate
CID 123356915
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl 5-hydroxyhexanoate
CID 86132450
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
(3R)-3-hydroxy-N-phenylmethoxybutanamide
CID 11106604

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxybutanoate?
The IUPAC name of benzyl 3-hydroxybutanoate (CID 562226) is benzyl 3-hydroxybutanoate.
What is the SMILES notation for benzyl 3-hydroxybutanoate?
The canonical SMILES for benzyl 3-hydroxybutanoate is CC(O)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-hydroxybutanoate?
The InChIKey is VIQYYDLSPZAIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3.
What are the key properties of benzyl 3-hydroxybutanoate?
benzyl 3-hydroxybutanoate has a molecular weight of 194.23 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxybutanoate is sourced from PubChem (CID 562226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).