tert-butyl ethaneperoxoate;2-ethylhexanoic acid

C14H28O5 — CID 175726450

IUPACtert-butyl ethaneperoxoate;2-ethylhexanoic acid
SMILESCC(=O)OOC(C)(C)C.CCCCC(CC)C(=O)O
InChIInChI=1S/C8H16O2.C6H12O3/c1-3-5-6-7(4-2)8(9)10;1-5(7)8-9-6(2,3)4/h7H,3-6H2,1-2H3,(H,9,10);1-4H3
InChIKeyKGMHLNFCJGKGSK-UHFFFAOYSA-N
MW276.37 g/mol
LogP3.57
Rot. Bonds6

About tert-butyl ethaneperoxoate;2-ethylhexanoic acid

tert-butyl ethaneperoxoate;2-ethylhexanoic acid (PubChem CID 175726450) has the molecular formula C14H28O5 and a molecular weight of 276.37 g/mol. Its IUPAC name is tert-butyl ethaneperoxoate;2-ethylhexanoic acid.

Molecular Properties

Compound Nametert-butyl ethaneperoxoate;2-ethylhexanoic acid
PubChem CID175726450
Molecular FormulaC14H28O5
Molecular Weight276.37 g/mol
Exact Mass276.19
IUPAC Nametert-butyl ethaneperoxoate;2-ethylhexanoic acid
SMILESCC(=O)OOC(C)(C)C.CCCCC(CC)C(=O)O
InChIInChI=1S/C8H16O2.C6H12O3/c1-3-5-6-7(4-2)8(9)10;1-5(7)8-9-6(2,3)4/h7H,3-6H2,1-2H3,(H,9,10);1-4H3
InChIKeyKGMHLNFCJGKGSK-UHFFFAOYSA-N
XLogP3.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl ethaneperoxoate;hexane
CID 175444597
2-ethylhexanoic acid;palladium(2+)
CID 18629949
2-ethylhexanoic acid;niobium
CID 87060397
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448
copper 2-ethylhexanoic acid
CID 54604905
bis(2-ethylhexanoic acid);manganese(3+)
CID 175736722
bis(2-ethylhexanoic acid);manganese
CID 173402583
barium(2+);2-ethylhexanoic acid;hydride
CID 172997422
cobalt;bis(2-ethylhexanoic acid);nickel
CID 173442875
2-ethylhexanoic acid;hexadecane
CID 174408772
sodium;ethyl acetate;2-ethylhexanoic acid;hydride
CID 173249720

Frequently Asked Questions

What is the IUPAC name of tert-butyl ethaneperoxoate;2-ethylhexanoic acid?
The IUPAC name of tert-butyl ethaneperoxoate;2-ethylhexanoic acid (CID 175726450) is tert-butyl ethaneperoxoate;2-ethylhexanoic acid.
What is the SMILES notation for tert-butyl ethaneperoxoate;2-ethylhexanoic acid?
The canonical SMILES for tert-butyl ethaneperoxoate;2-ethylhexanoic acid is CC(=O)OOC(C)(C)C.CCCCC(CC)C(=O)O.
What is the InChIKey of tert-butyl ethaneperoxoate;2-ethylhexanoic acid?
The InChIKey is KGMHLNFCJGKGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C6H12O3/c1-3-5-6-7(4-2)8(9)10;1-5(7)8-9-6(2,3)4/h7H,3-6H2,1-2H3,(H,9,10);1-4H3.
What are the key properties of tert-butyl ethaneperoxoate;2-ethylhexanoic acid?
tert-butyl ethaneperoxoate;2-ethylhexanoic acid has a molecular weight of 276.37 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl ethaneperoxoate;2-ethylhexanoic acid is sourced from PubChem (CID 175726450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).