butyl 6-hydroxyhexanoate

C10H20O3 — CID 22352249

IUPACbutyl 6-hydroxyhexanoate
SMILESCCCCOC(=O)CCCCCO
InChIInChI=1S/C10H20O3/c1-2-3-9-13-10(12)7-5-4-6-8-11/h11H,2-9H2,1H3
InChIKeyCEQMDSFVFKDZCR-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.88
Rot. Bonds8

About butyl 6-hydroxyhexanoate

butyl 6-hydroxyhexanoate (PubChem CID 22352249) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is butyl 6-hydroxyhexanoate.

Molecular Properties

Compound Namebutyl 6-hydroxyhexanoate
PubChem CID22352249
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Namebutyl 6-hydroxyhexanoate
SMILESCCCCOC(=O)CCCCCO
InChIInChI=1S/C10H20O3/c1-2-3-9-13-10(12)7-5-4-6-8-11/h11H,2-9H2,1H3
InChIKeyCEQMDSFVFKDZCR-UHFFFAOYSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of butyl 6-hydroxyhexanoate?
The IUPAC name of butyl 6-hydroxyhexanoate (CID 22352249) is butyl 6-hydroxyhexanoate.
What is the SMILES notation for butyl 6-hydroxyhexanoate?
The canonical SMILES for butyl 6-hydroxyhexanoate is CCCCOC(=O)CCCCCO.
What is the InChIKey of butyl 6-hydroxyhexanoate?
The InChIKey is CEQMDSFVFKDZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-2-3-9-13-10(12)7-5-4-6-8-11/h11H,2-9H2,1H3.
What are the key properties of butyl 6-hydroxyhexanoate?
butyl 6-hydroxyhexanoate has a molecular weight of 188.27 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-hydroxyhexanoate is sourced from PubChem (CID 22352249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).