2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate

C15H28O4 — CID 89423770

IUPAC2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCCOC=O)C(C)(C)C
InChIInChI=1S/C15H28O4/c1-13(2,3)10-15(7,14(4,5)6)12(17)19-9-8-18-11-16/h11H,8-10H2,1-7H3
InChIKeyXLPJFEORKGIWIR-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.19
Rot. Bonds6

About 2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate

2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 89423770) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID89423770
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCCOC=O)C(C)(C)C
InChIInChI=1S/C15H28O4/c1-13(2,3)10-15(7,14(4,5)6)12(17)19-9-8-18-11-16/h11H,8-10H2,1-7H3
InChIKeyXLPJFEORKGIWIR-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87664752
4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid
CID 89151668
hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87451205
3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 146492353
3-(methanesulfonamido)propyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118348646
2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium
CID 122576947
[2-oxo-2-[2-oxo-2-(2,2,2-trifluoroethoxy)ethoxy]ethyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 129191468
2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 59862030
2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89277023
2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl 1,2,2,6,6-pentamethylpiperidine-4-carboxylate
CID 153363495
2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylamino]-2-oxoethanesulfonic acid
CID 146951884
(2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium
CID 148557065

Frequently Asked Questions

What is the IUPAC name of 2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of 2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 89423770) is 2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for 2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for 2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OCCOC=O)C(C)(C)C.
What is the InChIKey of 2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is XLPJFEORKGIWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-13(2,3)10-15(7,14(4,5)6)12(17)19-9-8-18-11-16/h11H,8-10H2,1-7H3.
What are the key properties of 2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 272.38 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 89423770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).