benzyl 5-hydroxypentanoate

C12H16O3 — CID 19788674

IUPACbenzyl 5-hydroxypentanoate
SMILESO=C(CCCCO)OCc1ccccc1
InChIInChI=1S/C12H16O3/c13-9-5-4-8-12(14)15-10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,8-10H2
InChIKeyNQTOFIXXPCKZTG-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.89
Rot. Bonds6

About benzyl 5-hydroxypentanoate

benzyl 5-hydroxypentanoate (PubChem CID 19788674) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is benzyl 5-hydroxypentanoate.

Molecular Properties

Compound Namebenzyl 5-hydroxypentanoate
PubChem CID19788674
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namebenzyl 5-hydroxypentanoate
SMILESO=C(CCCCO)OCc1ccccc1
InChIInChI=1S/C12H16O3/c13-9-5-4-8-12(14)15-10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,8-10H2
InChIKeyNQTOFIXXPCKZTG-UHFFFAOYSA-N
XLogP1.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.89
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

3-aminopropan-1-ol;benzyl carbonochloridate;benzyl 5-hydroxypentanoate
CID 159144991
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl 4-phenylbutanoate
CID 11961623
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl 5-aminooxypentanoate
CID 71521535
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl heptadecanoate
CID 522569
benzyl 12-oxotridecanoate
CID 21035822
benzyl 8-bromooctanoate;phenylmethanol
CID 160534596
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
1-O-benzyl 12-O-carbamoyl dodecanedioate
CID 159562701
benzyl 10-oxo-11-phenylundecanoate
CID 170190928

Frequently Asked Questions

What is the IUPAC name of benzyl 5-hydroxypentanoate?
The IUPAC name of benzyl 5-hydroxypentanoate (CID 19788674) is benzyl 5-hydroxypentanoate.
What is the SMILES notation for benzyl 5-hydroxypentanoate?
The canonical SMILES for benzyl 5-hydroxypentanoate is O=C(CCCCO)OCc1ccccc1.
What is the InChIKey of benzyl 5-hydroxypentanoate?
The InChIKey is NQTOFIXXPCKZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c13-9-5-4-8-12(14)15-10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,8-10H2.
What are the key properties of benzyl 5-hydroxypentanoate?
benzyl 5-hydroxypentanoate has a molecular weight of 208.26 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-hydroxypentanoate is sourced from PubChem (CID 19788674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).