2-[[2-(dihydroxymethyl)cyclohexyl]methylperoxy]ethyl 2-methylbutanoate

C15H28O6 — CID 87199323

IUPAC2-[[2-(dihydroxymethyl)cyclohexyl]methylperoxy]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCOOCC1CCCCC1C(O)O
InChIInChI=1S/C15H28O6/c1-3-11(2)15(18)19-8-9-20-21-10-12-6-4-5-7-13(12)14(16)17/h11-14,16-17H,3-10H2,1-2H3
InChIKeyJAYXSDSBYMZKEK-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.64
Rot. Bonds9

About 2-[[2-(dihydroxymethyl)cyclohexyl]methylperoxy]ethyl 2-methylbutanoate

2-[[2-(dihydroxymethyl)cyclohexyl]methylperoxy]ethyl 2-methylbutanoate (PubChem CID 87199323) has the molecular formula C15H28O6 and a molecular weight of 304.38 g/mol. Its IUPAC name is 2-[[2-(dihydroxymethyl)cyclohexyl]methylperoxy]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[[2-(dihydroxymethyl)cyclohexyl]methylperoxy]ethyl 2-methylbutanoate
PubChem CID87199323
Molecular FormulaC15H28O6
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Name2-[[2-(dihydroxymethyl)cyclohexyl]methylperoxy]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCOOCC1CCCCC1C(O)O
InChIInChI=1S/C15H28O6/c1-3-11(2)15(18)19-8-9-20-21-10-12-6-4-5-7-13(12)14(16)17/h11-14,16-17H,3-10H2,1-2H3
InChIKeyJAYXSDSBYMZKEK-UHFFFAOYSA-N
XLogP1.64
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylbutanoyloxy)ethyl cyclohexanecarboxylate
CID 118048088
2-ethoxyethyl (2R)-2-methylbutanoate
CID 59033497
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
cyclopentylmethoxymethyl 2-methylbutanoate
CID 59189145
propyl (2R)-2-methylbutanoate
CID 86306230
2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylbutanoate
CID 58473820
1-O-[2-(2-methylbutanoyloxy)ethyl] 2-O-[2-tris(trimethylsilyl)silylethyl] cyclohexane-1,2-dicarboxylate
CID 59881169
oxan-2-ylmethyl 2-methylbutanoate
CID 78836820
3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate
CID 164730265
2-ethoxyethyl 2-amino-2-cyclohexylacetate
CID 61277823
2-(methylcarbamoyloxy)ethyl 2-methylbutanoate
CID 160943792
2-[2,2-bis[2-(2-methylbutanoyloxy)ethoxymethyl]butoxy]ethyl 2-methylbutanoate
CID 131979541

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dihydroxymethyl)cyclohexyl]methylperoxy]ethyl 2-methylbutanoate?
The IUPAC name of 2-[[2-(dihydroxymethyl)cyclohexyl]methylperoxy]ethyl 2-methylbutanoate (CID 87199323) is 2-[[2-(dihydroxymethyl)cyclohexyl]methylperoxy]ethyl 2-methylbutanoate.
What is the SMILES notation for 2-[[2-(dihydroxymethyl)cyclohexyl]methylperoxy]ethyl 2-methylbutanoate?
The canonical SMILES for 2-[[2-(dihydroxymethyl)cyclohexyl]methylperoxy]ethyl 2-methylbutanoate is CCC(C)C(=O)OCCOOCC1CCCCC1C(O)O.
What is the InChIKey of 2-[[2-(dihydroxymethyl)cyclohexyl]methylperoxy]ethyl 2-methylbutanoate?
The InChIKey is JAYXSDSBYMZKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O6/c1-3-11(2)15(18)19-8-9-20-21-10-12-6-4-5-7-13(12)14(16)17/h11-14,16-17H,3-10H2,1-2H3.
What are the key properties of 2-[[2-(dihydroxymethyl)cyclohexyl]methylperoxy]ethyl 2-methylbutanoate?
2-[[2-(dihydroxymethyl)cyclohexyl]methylperoxy]ethyl 2-methylbutanoate has a molecular weight of 304.38 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dihydroxymethyl)cyclohexyl]methylperoxy]ethyl 2-methylbutanoate is sourced from PubChem (CID 87199323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).