6-(4-hydroxybutoxy)-6-oxohexanoate

C10H17O5- — CID 22388755

IUPAC6-(4-hydroxybutoxy)-6-oxohexanoate
SMILESO=C([O-])CCCCC(=O)OCCCCO
InChIInChI=1S/C10H18O5/c11-7-3-4-8-15-10(14)6-2-1-5-9(12)13/h11H,1-8H2,(H,12,13)/p-1
InChIKeyZSYUYBMMNNGZIB-UHFFFAOYSA-M
MW217.24 g/mol
LogP-0.39
Rot. Bonds9

About 6-(4-hydroxybutoxy)-6-oxohexanoate

6-(4-hydroxybutoxy)-6-oxohexanoate (PubChem CID 22388755) has the molecular formula C10H17O5- and a molecular weight of 217.24 g/mol. Its IUPAC name is 6-(4-hydroxybutoxy)-6-oxohexanoate.

Molecular Properties

Compound Name6-(4-hydroxybutoxy)-6-oxohexanoate
PubChem CID22388755
Molecular FormulaC10H17O5-
Molecular Weight217.24 g/mol
Exact Mass217.11
IUPAC Name6-(4-hydroxybutoxy)-6-oxohexanoate
SMILESO=C([O-])CCCCC(=O)OCCCCO
InChIInChI=1S/C10H18O5/c11-7-3-4-8-15-10(14)6-2-1-5-9(12)13/h11H,1-8H2,(H,12,13)/p-1
InChIKeyZSYUYBMMNNGZIB-UHFFFAOYSA-M
XLogP-0.39
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(4-hydroxybutoxy)-6-oxohexanoate 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

azane;6-[6-(5-carboxylatopentanoyloxy)hexoxy]-6-oxohexanoate
CID 20517212
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
bis(4-hydroxybutyl) octanedioate
CID 58519863
6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
CID 158211085
9-octoxy-9-oxononanoate
CID 57352685
6-octoxy-6-oxohexanoate
CID 22672253
9-hydroxynonyl 8-bromooctanoate
CID 71420603
5-(6-hydroxyhexanoyloxy)pentanoic acid
CID 87986375
15-(15-hydroxypentadecanoyloxy)pentadecanoic acid
CID 5204801
6-[6-[6-[6-[6-[6-[6-[6-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88979293
7-(7-hydroxyheptanoyloxy)heptanoic acid
CID 90997926

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxybutoxy)-6-oxohexanoate?
The IUPAC name of 6-(4-hydroxybutoxy)-6-oxohexanoate (CID 22388755) is 6-(4-hydroxybutoxy)-6-oxohexanoate.
What is the SMILES notation for 6-(4-hydroxybutoxy)-6-oxohexanoate?
The canonical SMILES for 6-(4-hydroxybutoxy)-6-oxohexanoate is O=C([O-])CCCCC(=O)OCCCCO.
What is the InChIKey of 6-(4-hydroxybutoxy)-6-oxohexanoate?
The InChIKey is ZSYUYBMMNNGZIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18O5/c11-7-3-4-8-15-10(14)6-2-1-5-9(12)13/h11H,1-8H2,(H,12,13)/p-1.
What are the key properties of 6-(4-hydroxybutoxy)-6-oxohexanoate?
6-(4-hydroxybutoxy)-6-oxohexanoate has a molecular weight of 217.24 g/mol, XLogP of -0.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxybutoxy)-6-oxohexanoate is sourced from PubChem (CID 22388755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).