3-ethylheptaneperoxoic acid

C9H18O3 — CID 54542102

IUPAC3-ethylheptaneperoxoic acid
SMILESCCCCC(CC)CC(=O)OO
InChIInChI=1S/C9H18O3/c1-3-5-6-8(4-2)7-9(10)12-11/h8,11H,3-7H2,1-2H3
InChIKeyZDYFWYHIAGIFMX-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.61
Rot. Bonds6

About 3-ethylheptaneperoxoic acid

3-ethylheptaneperoxoic acid (PubChem CID 54542102) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-ethylheptaneperoxoic acid.

Molecular Properties

Compound Name3-ethylheptaneperoxoic acid
PubChem CID54542102
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name3-ethylheptaneperoxoic acid
SMILESCCCCC(CC)CC(=O)OO
InChIInChI=1S/C9H18O3/c1-3-5-6-8(4-2)7-9(10)12-11/h8,11H,3-7H2,1-2H3
InChIKeyZDYFWYHIAGIFMX-UHFFFAOYSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-ethylheptanoate
CID 545580
methyl 3-ethyldecanoate
CID 154021576
2-ethylhexyl 3-hexylundecanoate
CID 23148711
2,3-dihydroxypropanoyl 3-ethylheptanoate
CID 176896518
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
zinc bis(3-ethylheptanoate)
CID 159696376
methyl 4-ethyl-2-oxooctanoate
CID 87175100
dibutyl 3-ethyltridecanedioate
CID 87116234
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
dioctyl 3-ethyltridecanedioate
CID 87117223
5-ethyl-2-hydroxy-2-methylnonan-3-one
CID 103446069
ethyl 3-butylnonanoate
CID 131636821

Frequently Asked Questions

What is the IUPAC name of 3-ethylheptaneperoxoic acid?
The IUPAC name of 3-ethylheptaneperoxoic acid (CID 54542102) is 3-ethylheptaneperoxoic acid.
What is the SMILES notation for 3-ethylheptaneperoxoic acid?
The canonical SMILES for 3-ethylheptaneperoxoic acid is CCCCC(CC)CC(=O)OO.
What is the InChIKey of 3-ethylheptaneperoxoic acid?
The InChIKey is ZDYFWYHIAGIFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-3-5-6-8(4-2)7-9(10)12-11/h8,11H,3-7H2,1-2H3.
What are the key properties of 3-ethylheptaneperoxoic acid?
3-ethylheptaneperoxoic acid has a molecular weight of 174.24 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylheptaneperoxoic acid is sourced from PubChem (CID 54542102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).