methyl 8-hydroxyoctanoate

C9H18O3 — CID 554055

IUPACmethyl 8-hydroxyoctanoate
SMILESCOC(=O)CCCCCCCO
InChIInChI=1S/C9H18O3/c1-12-9(11)7-5-3-2-4-6-8-10/h10H,2-8H2,1H3
InChIKeyADTIBIOIERBRIB-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.49
Rot. Bonds7

About methyl 8-hydroxyoctanoate

methyl 8-hydroxyoctanoate (PubChem CID 554055) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is methyl 8-hydroxyoctanoate.

Molecular Properties

Compound Namemethyl 8-hydroxyoctanoate
PubChem CID554055
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namemethyl 8-hydroxyoctanoate
SMILESCOC(=O)CCCCCCCO
InChIInChI=1S/C9H18O3/c1-12-9(11)7-5-3-2-4-6-8-10/h10H,2-8H2,1H3
InChIKeyADTIBIOIERBRIB-UHFFFAOYSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.49
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 methyl 8-hydroxyoctanoate?
The IUPAC name of methyl 8-hydroxyoctanoate (CID 554055) is methyl 8-hydroxyoctanoate.
What is the SMILES notation for methyl 8-hydroxyoctanoate?
The canonical SMILES for methyl 8-hydroxyoctanoate is COC(=O)CCCCCCCO.
What is the InChIKey of methyl 8-hydroxyoctanoate?
The InChIKey is ADTIBIOIERBRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-12-9(11)7-5-3-2-4-6-8-10/h10H,2-8H2,1H3.
What are the key properties of methyl 8-hydroxyoctanoate?
methyl 8-hydroxyoctanoate has a molecular weight of 174.24 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxyoctanoate is sourced from PubChem (CID 554055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).