[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate

C22H36O6 — CID 20870650

IUPAC[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate
SMILESCCC(COC(C)=O)(COC(=O)C1CCCCC1)COC(=O)C1CCCCC1
InChIInChI=1S/C22H36O6/c1-3-22(14-26-17(2)23,15-27-20(24)18-10-6-4-7-11-18)16-28-21(25)19-12-8-5-9-13-19/h18-19H,3-16H2,1-2H3
InChIKeySSNVRECWRRFOOZ-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.19
Rot. Bonds9

About [2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate

[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate (PubChem CID 20870650) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate
PubChem CID20870650
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate
SMILESCCC(COC(C)=O)(COC(=O)C1CCCCC1)COC(=O)C1CCCCC1
InChIInChI=1S/C22H36O6/c1-3-22(14-26-17(2)23,15-27-20(24)18-10-6-4-7-11-18)16-28-21(25)19-12-8-5-9-13-19/h18-19H,3-16H2,1-2H3
InChIKeySSNVRECWRRFOOZ-UHFFFAOYSA-N
XLogP4.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 15607732
[2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate
CID 23158847
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate
CID 170682343
(2-ethylperoxy-2-methylbutyl) cyclohexanecarboxylate
CID 175142808
[2-(cyclohexanecarbonyloxy)-2-[[2-(cyclohexanecarbonyloxy)-2-(cyclohexanecarbonyloxymethyl)butoxy]methyl]butyl] cyclohexanecarboxylate
CID 140775011
[3-tetradecanoyloxy-2,2-bis(tetradecanoyloxymethyl)propyl] cyclotridecanecarboxylate
CID 23550610
(3-amino-2,2-difluoropropyl) cyclohexanecarboxylate
CID 157087017
cyclohenicosyl 4-acetyloxy-3,3-bis(acetyloxymethyl)butanoate
CID 59092825
2-methylprop-2-enyl cyclohexanecarboxylate
CID 18622419
cis-(1R,2S)-2-[2-[[(1R,2S)-2-carboxycyclohexanecarbonyl]oxymethyl]-2-[[2-[[(1R,2S)-2-formyloxycyclohexanecarbonyl]oxymethyl]-2-[[(1S,2R)-2-formyloxycyclohexanecarbonyl]oxymethyl]butoxy]methyl]butoxy]carbonylcyclohexane-1-carboxylic acid
CID 167364137
[2-methyl-2-(3,3,3-trifluoropropoxycarbonyl)butyl] cyclohexanecarboxylate
CID 121403018

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate?
The IUPAC name of [2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate (CID 20870650) is [2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate is CCC(COC(C)=O)(COC(=O)C1CCCCC1)COC(=O)C1CCCCC1.
What is the InChIKey of [2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate?
The InChIKey is SSNVRECWRRFOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O6/c1-3-22(14-26-17(2)23,15-27-20(24)18-10-6-4-7-11-18)16-28-21(25)19-12-8-5-9-13-19/h18-19H,3-16H2,1-2H3.
What are the key properties of [2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate?
[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate has a molecular weight of 396.52 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate is sourced from PubChem (CID 20870650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).