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

C17H32O5 — CID 91693160

IUPACpentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
SMILESCCCCCOC(=O)COCC(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C17H32O5/c1-6-7-8-9-21-15(18)12-20-13-16(19)22-11-14(2)10-17(3,4)5/h14H,6-13H2,1-5H3
InChIKeyMLMDXCIBAOURAE-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.35
Rot. Bonds11

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

pentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate (PubChem CID 91693160) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is pentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate.

Molecular Properties

Compound Namepentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
PubChem CID91693160
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Namepentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
SMILESCCCCCOC(=O)COCC(=O)OCC(C)CC(C)(C)C
InChIInChI=1S/C17H32O5/c1-6-7-8-9-21-15(18)12-20-13-16(19)22-11-14(2)10-17(3,4)5/h14H,6-13H2,1-5H3
InChIKeyMLMDXCIBAOURAE-UHFFFAOYSA-N
XLogP3.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate
CID 91693159
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
nonyl 2-[2-(2-methylpropoxy)-2-oxoethoxy]acetate
CID 91693511
tetradecyl 3,5,5-trimethylhexanoate
CID 91693568
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
1-O-propyl 4-O-(2,4,4-trimethylpentyl) butanedioate
CID 91702711
heptadecyl 2-[2-(2,2-dimethylpropoxy)-2-oxoethoxy]acetate
CID 91696026

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate?
The IUPAC name of pentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate (CID 91693160) is pentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate.
What is the SMILES notation for pentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate?
The canonical SMILES for pentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate is CCCCCOC(=O)COCC(=O)OCC(C)CC(C)(C)C.
What is the InChIKey of pentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate?
The InChIKey is MLMDXCIBAOURAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O5/c1-6-7-8-9-21-15(18)12-20-13-16(19)22-11-14(2)10-17(3,4)5/h14H,6-13H2,1-5H3.
What are the key properties of pentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate?
pentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate has a molecular weight of 316.44 g/mol, XLogP of 3.35, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[2-oxo-2-(2,4,4-trimethylpentoxy)ethoxy]acetate is sourced from PubChem (CID 91693160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).