ethyl 4-methylperoxycarbonylhexanoate

C10H18O5 — CID 175394453

IUPACethyl 4-methylperoxycarbonylhexanoate
SMILESCCOC(=O)CCC(CC)C(=O)OOC
InChIInChI=1S/C10H18O5/c1-4-8(10(12)15-13-3)6-7-9(11)14-5-2/h8H,4-7H2,1-3H3
InChIKeyIYKCZQNDMDFKNH-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.46
Rot. Bonds7

About ethyl 4-methylperoxycarbonylhexanoate

ethyl 4-methylperoxycarbonylhexanoate (PubChem CID 175394453) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is ethyl 4-methylperoxycarbonylhexanoate.

Molecular Properties

Compound Nameethyl 4-methylperoxycarbonylhexanoate
PubChem CID175394453
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Nameethyl 4-methylperoxycarbonylhexanoate
SMILESCCOC(=O)CCC(CC)C(=O)OOC
InChIInChI=1S/C10H18O5/c1-4-8(10(12)15-13-3)6-7-9(11)14-5-2/h8H,4-7H2,1-3H3
InChIKeyIYKCZQNDMDFKNH-UHFFFAOYSA-N
XLogP1.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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CID 15669145
diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
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diethyl 4-iodoheptanedioate
CID 102577942
diethyl 4-(trifluoromethyl)heptanedioate
CID 102090199
[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]azanium chloride
CID 10922646
diethyl (2S)-2-methylpentanedioate
CID 89120789
1-O-acetyl 10-O-ethyl 2-ethyldecanedioate
CID 87730232
ethyl 4-formylhexanoate
CID 11019327
diethyl 2-(ethylsulfanylmethyl)pentanedioate
CID 121014042
bismuthane;ethyl hexanoate;2-ethylhexanoic acid;zinc
CID 174923880
ethyl 5-ethylheptanoate
CID 57319942
diethyl 4-(methylamino)heptanedioate
CID 88543894

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylperoxycarbonylhexanoate?
The IUPAC name of ethyl 4-methylperoxycarbonylhexanoate (CID 175394453) is ethyl 4-methylperoxycarbonylhexanoate.
What is the SMILES notation for ethyl 4-methylperoxycarbonylhexanoate?
The canonical SMILES for ethyl 4-methylperoxycarbonylhexanoate is CCOC(=O)CCC(CC)C(=O)OOC.
What is the InChIKey of ethyl 4-methylperoxycarbonylhexanoate?
The InChIKey is IYKCZQNDMDFKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-4-8(10(12)15-13-3)6-7-9(11)14-5-2/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 4-methylperoxycarbonylhexanoate?
ethyl 4-methylperoxycarbonylhexanoate has a molecular weight of 218.25 g/mol, XLogP of 1.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylperoxycarbonylhexanoate is sourced from PubChem (CID 175394453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).