6-hydroxyhexanoate

C6H11O3- — CID 5460267

IUPAC6-hydroxyhexanoate
SMILESO=C([O-])CCCCCO
InChIInChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/p-1
InChIKeyIWHLYPDWHHPVAA-UHFFFAOYSA-M
MW131.15 g/mol
LogP-0.71
Rot. Bonds5

About 6-hydroxyhexanoate

6-hydroxyhexanoate (PubChem CID 5460267) has the molecular formula C6H11O3- and a molecular weight of 131.15 g/mol. Its IUPAC name is 6-hydroxyhexanoate.

Molecular Properties

Compound Name6-hydroxyhexanoate
PubChem CID5460267
Molecular FormulaC6H11O3-
Molecular Weight131.15 g/mol
Exact Mass131.07
IUPAC Name6-hydroxyhexanoate
SMILESO=C([O-])CCCCCO
InChIInChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/p-1
InChIKeyIWHLYPDWHHPVAA-UHFFFAOYSA-M
XLogP-0.71
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.15
LogP ≤ 5-0.71
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 6-hydroxyhexanoate?
The IUPAC name of 6-hydroxyhexanoate (CID 5460267) is 6-hydroxyhexanoate.
What is the SMILES notation for 6-hydroxyhexanoate?
The canonical SMILES for 6-hydroxyhexanoate is O=C([O-])CCCCCO.
What is the InChIKey of 6-hydroxyhexanoate?
The InChIKey is IWHLYPDWHHPVAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O3/c7-5-3-1-2-4-6(8)9/h7H,1-5H2,(H,8,9)/p-1.
What are the key properties of 6-hydroxyhexanoate?
6-hydroxyhexanoate has a molecular weight of 131.15 g/mol, XLogP of -0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexanoate is sourced from PubChem (CID 5460267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).