hexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate

C15H28O5 — CID 91691613

IUPAChexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate
SMILESCCCCCCOC(=O)COCC(=O)OCC(C)CC
InChIInChI=1S/C15H28O5/c1-4-6-7-8-9-19-14(16)11-18-12-15(17)20-10-13(3)5-2/h13H,4-12H2,1-3H3
InChIKeyHQVCSQIYFUHCSW-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.72
Rot. Bonds12

About hexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate

hexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate (PubChem CID 91691613) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is hexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Namehexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate
PubChem CID91691613
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Namehexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate
SMILESCCCCCCOC(=O)COCC(=O)OCC(C)CC
InChIInChI=1S/C15H28O5/c1-4-6-7-8-9-19-14(16)11-18-12-15(17)20-10-13(3)5-2/h13H,4-12H2,1-3H3
InChIKeyHQVCSQIYFUHCSW-UHFFFAOYSA-N
XLogP2.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze hexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

nonyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate
CID 91693511
10-O-(2-methylbutyl) 1-O-tridecyl decanedioate
CID 91729215
1-O-hexyl 7-O-(2-methylbutyl) heptanedioate
CID 91718165
7-O-(2-methylbutyl) 1-O-pentadecyl heptanedioate
CID 91718393
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
pentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
CID 91693160
decyl 2-[2-(3,7-dimethyloctoxy)-2-oxoethoxy]acetate
CID 91714977
undecyl 2-(2-octan-2-yloxy-2-oxoethoxy)acetate
CID 91714814
butyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
CID 91693159
tetradecyl 2-[2-(hydroxymethoxy)-2-oxoethoxy]acetate
CID 163950026
heptyl 2-(2-aminoethoxy)acetate
CID 79463419

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate?
The IUPAC name of hexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate (CID 91691613) is hexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for hexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate?
The canonical SMILES for hexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate is CCCCCCOC(=O)COCC(=O)OCC(C)CC.
What is the InChIKey of hexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate?
The InChIKey is HQVCSQIYFUHCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O5/c1-4-6-7-8-9-19-14(16)11-18-12-15(17)20-10-13(3)5-2/h13H,4-12H2,1-3H3.
What are the key properties of hexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate?
hexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate has a molecular weight of 288.38 g/mol, XLogP of 2.72, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 91691613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).