methyl 2-(1-tert-butylperoxycyclohexyl)acetate

C13H24O4 — CID 101349207

IUPACmethyl 2-(1-tert-butylperoxycyclohexyl)acetate
SMILESCOC(=O)CC1(OOC(C)(C)C)CCCCC1
InChIInChI=1S/C13H24O4/c1-12(2,3)16-17-13(10-11(14)15-4)8-6-5-7-9-13/h5-10H2,1-4H3
InChIKeyYAPJSXMJJDKCCS-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.00
Rot. Bonds4

About methyl 2-(1-tert-butylperoxycyclohexyl)acetate

methyl 2-(1-tert-butylperoxycyclohexyl)acetate (PubChem CID 101349207) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl 2-(1-tert-butylperoxycyclohexyl)acetate.

Molecular Properties

Compound Namemethyl 2-(1-tert-butylperoxycyclohexyl)acetate
PubChem CID101349207
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namemethyl 2-(1-tert-butylperoxycyclohexyl)acetate
SMILESCOC(=O)CC1(OOC(C)(C)C)CCCCC1
InChIInChI=1S/C13H24O4/c1-12(2,3)16-17-13(10-11(14)15-4)8-6-5-7-9-13/h5-10H2,1-4H3
InChIKeyYAPJSXMJJDKCCS-UHFFFAOYSA-N
XLogP3.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
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

(1-Hydroxy-cyclohexyl)-acetic acid ethyl ester
CID 219250
methyl 2-[(3R,4R,6S)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate
CID 46188865
methyl 2-[(3R,4R,6R)-4-ethyl-6-(2-ethylbutyl)-6-methyldioxan-3-yl]acetate
CID 46188866
methyl (3S,4S)-6,6-dibutyl-3-methoxy-3-methyl-dioxane-4-carboxylate
CID 56834894
methyl (3R,4S)-3-butyl-3-methoxy-6,6-dimethyl-dioxane-4-carboxylate
CID 56925655
methyl (3R,4S,6R)-6-butyl-3-methoxy-3,6-dimethyl-dioxane-4-carboxylate
CID 56925657
methyl (3S,4S,6R)-6-butyl-3-methoxy-3,6-dimethyl-dioxane-4-carboxylate
CID 56925659
methyl (3S,4S,6S)-6-butyl-3-methoxy-3,6-dimethyl-dioxane-4-carboxylate
CID 56925660
methyl (3R,4S,6R)-3,6-dibutyl-3-methoxy-6-methyl-dioxane-4-carboxylate
CID 56925775
methyl (3R,4S,6S)-3,6-dibutyl-3-methoxy-6-methyl-dioxane-4-carboxylate
CID 56925776
methyl (3S,4S,6R)-3,6-dibutyl-3-methoxy-6-methyl-dioxane-4-carboxylate
CID 56925777
methyl (3R,4S)-6,6-dibutyl-3-methoxy-3-methyl-dioxane-4-carboxylate
CID 56925778

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-tert-butylperoxycyclohexyl)acetate?
The IUPAC name of methyl 2-(1-tert-butylperoxycyclohexyl)acetate (CID 101349207) is methyl 2-(1-tert-butylperoxycyclohexyl)acetate.
What is the SMILES notation for methyl 2-(1-tert-butylperoxycyclohexyl)acetate?
The canonical SMILES for methyl 2-(1-tert-butylperoxycyclohexyl)acetate is COC(=O)CC1(OOC(C)(C)C)CCCCC1.
What is the InChIKey of methyl 2-(1-tert-butylperoxycyclohexyl)acetate?
The InChIKey is YAPJSXMJJDKCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-12(2,3)16-17-13(10-11(14)15-4)8-6-5-7-9-13/h5-10H2,1-4H3.
What are the key properties of methyl 2-(1-tert-butylperoxycyclohexyl)acetate?
methyl 2-(1-tert-butylperoxycyclohexyl)acetate has a molecular weight of 244.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-tert-butylperoxycyclohexyl)acetate is sourced from PubChem (CID 101349207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).