ethyl 2-ethyloctadecaneperoxoate

C22H44O3 — CID 88655570

IUPACethyl 2-ethyloctadecaneperoxoate
SMILESCCCCCCCCCCCCCCCCC(CC)C(=O)OOCC
InChIInChI=1S/C22H44O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(5-2)22(23)25-24-6-3/h21H,4-20H2,1-3H3
InChIKeyHTSYVKWYWZIAAF-UHFFFAOYSA-N
MW356.59 g/mol
LogP7.38
Rot. Bonds19

About ethyl 2-ethyloctadecaneperoxoate

ethyl 2-ethyloctadecaneperoxoate (PubChem CID 88655570) has the molecular formula C22H44O3 and a molecular weight of 356.59 g/mol. Its IUPAC name is ethyl 2-ethyloctadecaneperoxoate.

Molecular Properties

Compound Nameethyl 2-ethyloctadecaneperoxoate
PubChem CID88655570
Molecular FormulaC22H44O3
Molecular Weight356.59 g/mol
Exact Mass356.33
IUPAC Nameethyl 2-ethyloctadecaneperoxoate
SMILESCCCCCCCCCCCCCCCCC(CC)C(=O)OOCC
InChIInChI=1S/C22H44O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(5-2)22(23)25-24-6-3/h21H,4-20H2,1-3H3
InChIKeyHTSYVKWYWZIAAF-UHFFFAOYSA-N
XLogP7.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.59
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-ethyldocosanoate
CID 175304380
butyl (2S)-2-ethylhexaneperoxoate
CID 94864454
decyl 2-ethyldecanoate
CID 22665194
hexadecyl 2-ethyldecanoate
CID 22665192
CID 161336394
CID 161336394
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-dodecyltetradecanoate
CID 125289764
formyl 2-ethyltridecanoate
CID 174857342
tert-butyl 2-ethylnonanoate;ethane
CID 175268802
2-(2-ethyloctanoyloxy)acetic acid
CID 87270647
2-methylpropyl 2-ethylnonanoate
CID 175297252
7,10-diethylhexadecane-8,9-dione
CID 150805323

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyloctadecaneperoxoate?
The IUPAC name of ethyl 2-ethyloctadecaneperoxoate (CID 88655570) is ethyl 2-ethyloctadecaneperoxoate.
What is the SMILES notation for ethyl 2-ethyloctadecaneperoxoate?
The canonical SMILES for ethyl 2-ethyloctadecaneperoxoate is CCCCCCCCCCCCCCCCC(CC)C(=O)OOCC.
What is the InChIKey of ethyl 2-ethyloctadecaneperoxoate?
The InChIKey is HTSYVKWYWZIAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(5-2)22(23)25-24-6-3/h21H,4-20H2,1-3H3.
What are the key properties of ethyl 2-ethyloctadecaneperoxoate?
ethyl 2-ethyloctadecaneperoxoate has a molecular weight of 356.59 g/mol, XLogP of 7.38, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyloctadecaneperoxoate is sourced from PubChem (CID 88655570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).