2-ethylhexyl 5-hydroxypentanoate

C13H26O3 — CID 14401737

IUPAC2-ethylhexyl 5-hydroxypentanoate
SMILESCCCCC(CC)COC(=O)CCCCO
InChIInChI=1S/C13H26O3/c1-3-5-8-12(4-2)11-16-13(15)9-6-7-10-14/h12,14H,3-11H2,1-2H3
InChIKeyOSXPQMXDONCSHE-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.91
Rot. Bonds10

About 2-ethylhexyl 5-hydroxypentanoate

2-ethylhexyl 5-hydroxypentanoate (PubChem CID 14401737) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-ethylhexyl 5-hydroxypentanoate.

Molecular Properties

Compound Name2-ethylhexyl 5-hydroxypentanoate
PubChem CID14401737
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name2-ethylhexyl 5-hydroxypentanoate
SMILESCCCCC(CC)COC(=O)CCCCO
InChIInChI=1S/C13H26O3/c1-3-5-8-12(4-2)11-16-13(15)9-6-7-10-14/h12,14H,3-11H2,1-2H3
InChIKeyOSXPQMXDONCSHE-UHFFFAOYSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.91
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 2-ethylhexyl 5-hydroxypentanoate?
The IUPAC name of 2-ethylhexyl 5-hydroxypentanoate (CID 14401737) is 2-ethylhexyl 5-hydroxypentanoate.
What is the SMILES notation for 2-ethylhexyl 5-hydroxypentanoate?
The canonical SMILES for 2-ethylhexyl 5-hydroxypentanoate is CCCCC(CC)COC(=O)CCCCO.
What is the InChIKey of 2-ethylhexyl 5-hydroxypentanoate?
The InChIKey is OSXPQMXDONCSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-3-5-8-12(4-2)11-16-13(15)9-6-7-10-14/h12,14H,3-11H2,1-2H3.
What are the key properties of 2-ethylhexyl 5-hydroxypentanoate?
2-ethylhexyl 5-hydroxypentanoate has a molecular weight of 230.35 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 5-hydroxypentanoate is sourced from PubChem (CID 14401737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).