ethaneperoxoic acid;octane

C10H22O3 — CID 87879495

IUPACethaneperoxoic acid;octane
SMILESCC(=O)OO.CCCCCCCC
InChIInChI=1S/C8H18.C2H4O3/c1-3-5-7-8-6-4-2;1-2(3)5-4/h3-8H2,1-2H3;4H,1H3
InChIKeyAZWHFLDLFHWDGN-UHFFFAOYSA-N
MW190.28 g/mol
LogP3.39
Rot. Bonds5

About ethaneperoxoic acid;octane

ethaneperoxoic acid;octane (PubChem CID 87879495) has the molecular formula C10H22O3 and a molecular weight of 190.28 g/mol. Its IUPAC name is ethaneperoxoic acid;octane.

Molecular Properties

Compound Nameethaneperoxoic acid;octane
PubChem CID87879495
Molecular FormulaC10H22O3
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Nameethaneperoxoic acid;octane
SMILESCC(=O)OO.CCCCCCCC
InChIInChI=1S/C8H18.C2H4O3/c1-3-5-7-8-6-4-2;1-2(3)5-4/h3-8H2,1-2H3;4H,1H3
InChIKeyAZWHFLDLFHWDGN-UHFFFAOYSA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
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 acetate;decakis(heptane)
CID 173339657
ethyl acetate;pentakis(heptane)
CID 173012961
dodecane;ethyl acetate
CID 173033257
acetic acid;decane
CID 172853582
acetic acid;nonane
CID 174272180
ethanol;hexadecyl acetate
CID 87919670
sodium;dodecyl sulfate;ethaneperoxoic acid
CID 175510391
octane;propyl acetate
CID 174786724
heptane;methanol;propan-2-one;hydrate
CID 174653292
2-acetyloxyethyl acetate;hexane
CID 137406148
ethyl acetate;(hexane)
CID 173056685
ethyl acetate;pentadecakis(hexane)
CID 173347874

Frequently Asked Questions

What is the IUPAC name of ethaneperoxoic acid;octane?
The IUPAC name of ethaneperoxoic acid;octane (CID 87879495) is ethaneperoxoic acid;octane.
What is the SMILES notation for ethaneperoxoic acid;octane?
The canonical SMILES for ethaneperoxoic acid;octane is CC(=O)OO.CCCCCCCC.
What is the InChIKey of ethaneperoxoic acid;octane?
The InChIKey is AZWHFLDLFHWDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.C2H4O3/c1-3-5-7-8-6-4-2;1-2(3)5-4/h3-8H2,1-2H3;4H,1H3.
What are the key properties of ethaneperoxoic acid;octane?
ethaneperoxoic acid;octane has a molecular weight of 190.28 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethaneperoxoic acid;octane is sourced from PubChem (CID 87879495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).