butyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate

C16H30O5 — CID 91693159

IUPACbutyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
SMILESCCCCOC(=O)COCC(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C16H30O5/c1-6-7-8-20-14(17)11-19-12-15(18)21-10-13(2)9-16(3,4)5/h13H,6-12H2,1-5H3
InChIKeySGWHYGMUIFVPMJ-UHFFFAOYSA-N
MW302.41 g/mol
LogP2.96
Rot. Bonds10

About butyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate

butyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate (PubChem CID 91693159) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is butyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
PubChem CID91693159
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Namebutyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
SMILESCCCCOC(=O)COCC(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C16H30O5/c1-6-7-8-20-14(17)11-19-12-15(18)21-10-13(2)9-16(3,4)5/h13H,6-12H2,1-5H3
InChIKeySGWHYGMUIFVPMJ-UHFFFAOYSA-N
XLogP2.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]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

pentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
CID 91693160
1-O-tridecyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710280
1-O-heptyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91701634
1-O-decyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91710536
7-O-(2,4,4-trimethylpentyl) 1-O-undecyl heptanedioate
CID 91717910
hexyl 2-[2-(2-methylbutoxy)-2-oxoethoxy]acetate
CID 91691613
1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91702711
tetradecyl 3,5,5-trimethylhexanoate
CID 91693568
nonyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate
CID 91693511
butyl 2-[2-(2-methylpropoxy)ethoxy]acetate
CID 106446661
3,5,5-trimethylhexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate
CID 121470294
heptadecyl 2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]acetate
CID 91696026

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate?
The IUPAC name of butyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate (CID 91693159) is butyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate.
What is the SMILES notation for butyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate?
The canonical SMILES for butyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate is CCCCOC(=O)COCC(=O)OCC(C)CC(C)(C)C.
What is the InChIKey of butyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate?
The InChIKey is SGWHYGMUIFVPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5/c1-6-7-8-20-14(17)11-19-12-15(18)21-10-13(2)9-16(3,4)5/h13H,6-12H2,1-5H3.
What are the key properties of butyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate?
butyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate has a molecular weight of 302.41 g/mol, XLogP of 2.96, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate is sourced from PubChem (CID 91693159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).