(4-tert-butylcyclohexyl) 2-methylheptan-2-ylperoxy carbonate

C19H36O5 — CID 139635896

IUPAC(4-tert-butylcyclohexyl) 2-methylheptan-2-ylperoxy carbonate
SMILESCCCCCC(C)(C)OOOC(=O)OC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H36O5/c1-7-8-9-14-19(5,6)23-24-22-17(20)21-16-12-10-15(11-13-16)18(2,3)4/h15-16H,7-14H2,1-6H3
InChIKeyBYSJFDATWDYYJM-UHFFFAOYSA-N
MW344.49 g/mol
LogP5.97
Rot. Bonds8

About (4-tert-butylcyclohexyl) 2-methylheptan-2-ylperoxy carbonate

(4-tert-butylcyclohexyl) 2-methylheptan-2-ylperoxy carbonate (PubChem CID 139635896) has the molecular formula C19H36O5 and a molecular weight of 344.49 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 2-methylheptan-2-ylperoxy carbonate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 2-methylheptan-2-ylperoxy carbonate
PubChem CID139635896
Molecular FormulaC19H36O5
Molecular Weight344.49 g/mol
Exact Mass344.26
IUPAC Name(4-tert-butylcyclohexyl) 2-methylheptan-2-ylperoxy carbonate
SMILESCCCCCC(C)(C)OOOC(=O)OC1CCC(C(C)(C)C)CC1
InChIInChI=1S/C19H36O5/c1-7-8-9-14-19(5,6)23-24-22-17(20)21-16-12-10-15(11-13-16)18(2,3)4/h15-16H,7-14H2,1-6H3
InChIKeyBYSJFDATWDYYJM-UHFFFAOYSA-N
XLogP5.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.49
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 172766760
CID 172766760
butan-2-yl 2-methylheptan-2-ylperoxy carbonate
CID 139911710
(4-tert-butylcyclohexyl) 1-[4-(2-methylbutan-2-yl)cyclohexyl]oxyethenoxy carbonate
CID 174359349
(4-tert-butylcyclohexyl) hydroxy carbonate;hydron
CID 174417276
octadecyl 2-(2-methylheptan-2-yloxyperoxy)-2-oxoacetate
CID 23372244
(4-tert-butylcyclohexyl) 4-(decanoylamino)benzoate
CID 4274500
2-methyldodecan-2-yloxy benzenecarboperoxoate
CID 174353000
2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate
CID 21289257
2-methylheptan-2-yl tridecaneperoxoate
CID 101276266
2-methoxyperoxy-2-methylnonane
CID 90108222
2-methoxyperoxy-2-methyldecane
CID 90108223
1-(4-tert-butylcyclohexyl)hexan-1-one
CID 65402508

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 2-methylheptan-2-ylperoxy carbonate?
The IUPAC name of (4-tert-butylcyclohexyl) 2-methylheptan-2-ylperoxy carbonate (CID 139635896) is (4-tert-butylcyclohexyl) 2-methylheptan-2-ylperoxy carbonate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 2-methylheptan-2-ylperoxy carbonate?
The canonical SMILES for (4-tert-butylcyclohexyl) 2-methylheptan-2-ylperoxy carbonate is CCCCCC(C)(C)OOOC(=O)OC1CCC(C(C)(C)C)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) 2-methylheptan-2-ylperoxy carbonate?
The InChIKey is BYSJFDATWDYYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O5/c1-7-8-9-14-19(5,6)23-24-22-17(20)21-16-12-10-15(11-13-16)18(2,3)4/h15-16H,7-14H2,1-6H3.
What are the key properties of (4-tert-butylcyclohexyl) 2-methylheptan-2-ylperoxy carbonate?
(4-tert-butylcyclohexyl) 2-methylheptan-2-ylperoxy carbonate has a molecular weight of 344.49 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 2-methylheptan-2-ylperoxy carbonate is sourced from PubChem (CID 139635896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).