2-(2-methyloctanoyloxy)hexanoic acid

C15H28O4 — CID 88545163

IUPAC2-(2-methyloctanoyloxy)hexanoic acid
SMILESCCCCCCC(C)C(=O)OC(CCCC)C(=O)O
InChIInChI=1S/C15H28O4/c1-4-6-8-9-10-12(3)15(18)19-13(14(16)17)11-7-5-2/h12-13H,4-11H2,1-3H3,(H,16,17)
InChIKeyJLNOIYPVGKNTHL-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.78
Rot. Bonds11

About 2-(2-methyloctanoyloxy)hexanoic acid

2-(2-methyloctanoyloxy)hexanoic acid (PubChem CID 88545163) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 2-(2-methyloctanoyloxy)hexanoic acid.

Molecular Properties

Compound Name2-(2-methyloctanoyloxy)hexanoic acid
PubChem CID88545163
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name2-(2-methyloctanoyloxy)hexanoic acid
SMILESCCCCCCC(C)C(=O)OC(CCCC)C(=O)O
InChIInChI=1S/C15H28O4/c1-4-6-8-9-10-12(3)15(18)19-13(14(16)17)11-7-5-2/h12-13H,4-11H2,1-3H3,(H,16,17)
InChIKeyJLNOIYPVGKNTHL-UHFFFAOYSA-N
XLogP3.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.78
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-(2-methyloctanoyloxy)hexanoic acid?
The IUPAC name of 2-(2-methyloctanoyloxy)hexanoic acid (CID 88545163) is 2-(2-methyloctanoyloxy)hexanoic acid.
What is the SMILES notation for 2-(2-methyloctanoyloxy)hexanoic acid?
The canonical SMILES for 2-(2-methyloctanoyloxy)hexanoic acid is CCCCCCC(C)C(=O)OC(CCCC)C(=O)O.
What is the InChIKey of 2-(2-methyloctanoyloxy)hexanoic acid?
The InChIKey is JLNOIYPVGKNTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-4-6-8-9-10-12(3)15(18)19-13(14(16)17)11-7-5-2/h12-13H,4-11H2,1-3H3,(H,16,17).
What are the key properties of 2-(2-methyloctanoyloxy)hexanoic acid?
2-(2-methyloctanoyloxy)hexanoic acid has a molecular weight of 272.38 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyloctanoyloxy)hexanoic acid is sourced from PubChem (CID 88545163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).