(4-tert-butylcyclohexyl)oxy (4-tert-butylcyclohexyl)peroxycarbonyl carbonate

C22H38O7 — CID 10927813

IUPAC(4-tert-butylcyclohexyl)oxy (4-tert-butylcyclohexyl)peroxycarbonyl carbonate
SMILESCC(C)(C)C1CCC(OOC(=O)OC(=O)OOC2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C22H38O7/c1-21(2,3)15-7-11-17(12-8-15)26-28-19(23)25-20(24)29-27-18-13-9-16(10-14-18)22(4,5)6/h15-18H,7-14H2,1-6H3
InChIKeyDIGADUOWCKXSNM-UHFFFAOYSA-N
MW414.54 g/mol
LogP6.35
Rot. Bonds4

About (4-tert-butylcyclohexyl)oxy (4-tert-butylcyclohexyl)peroxycarbonyl carbonate

(4-tert-butylcyclohexyl)oxy (4-tert-butylcyclohexyl)peroxycarbonyl carbonate (PubChem CID 10927813) has the molecular formula C22H38O7 and a molecular weight of 414.54 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl)oxy (4-tert-butylcyclohexyl)peroxycarbonyl carbonate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl)oxy (4-tert-butylcyclohexyl)peroxycarbonyl carbonate
PubChem CID10927813
Molecular FormulaC22H38O7
Molecular Weight414.54 g/mol
Exact Mass414.26
IUPAC Name(4-tert-butylcyclohexyl)oxy (4-tert-butylcyclohexyl)peroxycarbonyl carbonate
SMILESCC(C)(C)C1CCC(OOC(=O)OC(=O)OOC2CCC(C(C)(C)C)CC2)CC1
InChIInChI=1S/C22H38O7/c1-21(2,3)15-7-11-17(12-8-15)26-28-19(23)25-20(24)29-27-18-13-9-16(10-14-18)22(4,5)6/h15-18H,7-14H2,1-6H3
InChIKeyDIGADUOWCKXSNM-UHFFFAOYSA-N
XLogP6.35
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

bis(4-tert-butylcyclohexyl) ethanediperoxoate
CID 102003397
CID 172766760
CID 172766760
(4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate
CID 101452695
(4-tert-butylcyclohexyl) hydroxy carbonate;hydron
CID 174417276
(4-tert-butylcyclohexyl) 4-methoxybenzenecarboperoxoate
CID 173265506
(4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate
CID 173265590
1,3-bis[(4-tert-butylcyclohexyl)oxy]propan-2-one
CID 51351178
(2R,3R)-2,3-bis[(4-tert-butylcyclohexyl)oxy]butanedioic acid
CID 70926789
bis(4-tert-butylcyclohexyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 70925701
(4-tert-butylcyclohexyl) 2-aminopropanoate
CID 134275892
1-(4-tert-butylcyclohexyl)-2-methylprop-2-en-1-one
CID 58325609
4-(4-tert-butylcyclohexyl)oxycyclohexan-1-ol
CID 102283442

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl)oxy (4-tert-butylcyclohexyl)peroxycarbonyl carbonate?
The IUPAC name of (4-tert-butylcyclohexyl)oxy (4-tert-butylcyclohexyl)peroxycarbonyl carbonate (CID 10927813) is (4-tert-butylcyclohexyl)oxy (4-tert-butylcyclohexyl)peroxycarbonyl carbonate.
What is the SMILES notation for (4-tert-butylcyclohexyl)oxy (4-tert-butylcyclohexyl)peroxycarbonyl carbonate?
The canonical SMILES for (4-tert-butylcyclohexyl)oxy (4-tert-butylcyclohexyl)peroxycarbonyl carbonate is CC(C)(C)C1CCC(OOC(=O)OC(=O)OOC2CCC(C(C)(C)C)CC2)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl)oxy (4-tert-butylcyclohexyl)peroxycarbonyl carbonate?
The InChIKey is DIGADUOWCKXSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O7/c1-21(2,3)15-7-11-17(12-8-15)26-28-19(23)25-20(24)29-27-18-13-9-16(10-14-18)22(4,5)6/h15-18H,7-14H2,1-6H3.
What are the key properties of (4-tert-butylcyclohexyl)oxy (4-tert-butylcyclohexyl)peroxycarbonyl carbonate?
(4-tert-butylcyclohexyl)oxy (4-tert-butylcyclohexyl)peroxycarbonyl carbonate has a molecular weight of 414.54 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl)oxy (4-tert-butylcyclohexyl)peroxycarbonyl carbonate is sourced from PubChem (CID 10927813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).