benzyl 8-chloro-6-hydroxyoctanoate

C15H21ClO3 — CID 175414251

IUPACbenzyl 8-chloro-6-hydroxyoctanoate
SMILESO=C(CCCCC(O)CCCl)OCc1ccccc1
InChIInChI=1S/C15H21ClO3/c16-11-10-14(17)8-4-5-9-15(18)19-12-13-6-2-1-3-7-13/h1-3,6-7,14,17H,4-5,8-12H2
InChIKeyLDHZOAVHYZKHIW-UHFFFAOYSA-N
MW284.78 g/mol
LogP3.28
Rot. Bonds9

About benzyl 8-chloro-6-hydroxyoctanoate

benzyl 8-chloro-6-hydroxyoctanoate (PubChem CID 175414251) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is benzyl 8-chloro-6-hydroxyoctanoate.

Molecular Properties

Compound Namebenzyl 8-chloro-6-hydroxyoctanoate
PubChem CID175414251
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Namebenzyl 8-chloro-6-hydroxyoctanoate
SMILESO=C(CCCCC(O)CCCl)OCc1ccccc1
InChIInChI=1S/C15H21ClO3/c16-11-10-14(17)8-4-5-9-15(18)19-12-13-6-2-1-3-7-13/h1-3,6-7,14,17H,4-5,8-12H2
InChIKeyLDHZOAVHYZKHIW-UHFFFAOYSA-N
XLogP3.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze benzyl 8-chloro-6-hydroxyoctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 6-hydroxydecanoate
CID 154601453
benzyl 5-hydroxyhexanoate
CID 86132450
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl 5-hydroxypentanoate
CID 19788674
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl 6-chloro-5-oxohexanoate
CID 170561744
benzyl 6-hydroxy-5-methylheptanoate
CID 163967493
dibenzyl 9-(fluorooxymethyl)heptadecanedioate
CID 145422046
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
benzyl 4-phenylbutanoate
CID 11961623
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl 5-aminooxypentanoate
CID 71521535

Frequently Asked Questions

What is the IUPAC name of benzyl 8-chloro-6-hydroxyoctanoate?
The IUPAC name of benzyl 8-chloro-6-hydroxyoctanoate (CID 175414251) is benzyl 8-chloro-6-hydroxyoctanoate.
What is the SMILES notation for benzyl 8-chloro-6-hydroxyoctanoate?
The canonical SMILES for benzyl 8-chloro-6-hydroxyoctanoate is O=C(CCCCC(O)CCCl)OCc1ccccc1.
What is the InChIKey of benzyl 8-chloro-6-hydroxyoctanoate?
The InChIKey is LDHZOAVHYZKHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO3/c16-11-10-14(17)8-4-5-9-15(18)19-12-13-6-2-1-3-7-13/h1-3,6-7,14,17H,4-5,8-12H2.
What are the key properties of benzyl 8-chloro-6-hydroxyoctanoate?
benzyl 8-chloro-6-hydroxyoctanoate has a molecular weight of 284.78 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-chloro-6-hydroxyoctanoate is sourced from PubChem (CID 175414251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).