(2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate

C14H26O4 — CID 175142808

IUPAC(2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate
SMILESCCOOC(C)(CC)COC(=O)C1CCCCC1
InChIInChI=1S/C14H26O4/c1-4-14(3,18-17-5-2)11-16-13(15)12-9-7-6-8-10-12/h12H,4-11H2,1-3H3
InChIKeyJITODPOOXIWCDL-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.25
Rot. Bonds7

About (2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate

(2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate (PubChem CID 175142808) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate.

Molecular Properties

Compound Name(2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate
PubChem CID175142808
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate
SMILESCCOOC(C)(CC)COC(=O)C1CCCCC1
InChIInChI=1S/C14H26O4/c1-4-14(3,18-17-5-2)11-16-13(15)12-9-7-6-8-10-12/h12H,4-11H2,1-3H3
InChIKeyJITODPOOXIWCDL-UHFFFAOYSA-N
XLogP3.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.25
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'}

Analyze (2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 15607732
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate
CID 20870650
[2-(cyclohexanecarbonyloxy)-2-[[2-(cyclohexanecarbonyloxy)-2-(cyclohexanecarbonyloxymethyl)butoxy]methyl]butyl] cyclohexanecarboxylate
CID 140775011
[2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate
CID 121403018
[2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate
CID 23158847
2-propoxyethyl cyclohexanecarboxylate
CID 66700127
(3-amino-2,2-difluoropropyl) cyclohexanecarboxylate
CID 157087017
2-methylprop-2-enyl cyclohexanecarboxylate
CID 18622419
[2-[(E)-3,5-dimethylhex-3-en-2-yl]oxy-2-methylpropyl] cyclohexanecarboxylate
CID 169085695
[3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate
CID 23550610
2-(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 71034166

Frequently Asked Questions

What is the IUPAC name of (2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate?
The IUPAC name of (2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate (CID 175142808) is (2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate.
What is the SMILES notation for (2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate?
The canonical SMILES for (2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate is CCOOC(C)(CC)COC(=O)C1CCCCC1.
What is the InChIKey of (2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate?
The InChIKey is JITODPOOXIWCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-4-14(3,18-17-5-2)11-16-13(15)12-9-7-6-8-10-12/h12H,4-11H2,1-3H3.
What are the key properties of (2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate?
(2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate has a molecular weight of 258.36 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate is sourced from PubChem (CID 175142808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).