(4-butylcyclohexyl) 4-ethylbenzenecarboperoxoate

C19H28O3 — CID 173267610

IUPAC(4-butylcyclohexyl) 4-ethylbenzenecarboperoxoate
SMILESCCCCC1CCC(OOC(=O)c2ccc(CC)cc2)CC1
InChIInChI=1S/C19H28O3/c1-3-5-6-16-9-13-18(14-10-16)21-22-19(20)17-11-7-15(4-2)8-12-17/h7-8,11-12,16,18H,3-6,9-10,13-14H2,1-2H3
InChIKeyDGVLWVVLAZYOJT-UHFFFAOYSA-N
MW304.43 g/mol
LogP5.09
Rot. Bonds7

About (4-butylcyclohexyl) 4-ethylbenzenecarboperoxoate

(4-butylcyclohexyl) 4-ethylbenzenecarboperoxoate (PubChem CID 173267610) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (4-butylcyclohexyl) 4-ethylbenzenecarboperoxoate.

Molecular Properties

Compound Name(4-butylcyclohexyl) 4-ethylbenzenecarboperoxoate
PubChem CID173267610
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(4-butylcyclohexyl) 4-ethylbenzenecarboperoxoate
SMILESCCCCC1CCC(OOC(=O)c2ccc(CC)cc2)CC1
InChIInChI=1S/C19H28O3/c1-3-5-6-16-9-13-18(14-10-16)21-22-19(20)17-11-7-15(4-2)8-12-17/h7-8,11-12,16,18H,3-6,9-10,13-14H2,1-2H3
InChIKeyDGVLWVVLAZYOJT-UHFFFAOYSA-N
XLogP5.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.43
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl 4-ethylbenzenecarboperoxoate
CID 173266151
ethyl 4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 57323154
propyl 4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzoate
CID 18604103
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
(3,3,5-trimethylcyclohexyl) 4-ethylbenzenecarboperoxoate
CID 173265840
(4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
CID 173266059
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-tert-butylcyclohexyl) 4-ethoxybenzenecarboperoxoate
CID 173265590
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448

Frequently Asked Questions

What is the IUPAC name of (4-butylcyclohexyl) 4-ethylbenzenecarboperoxoate?
The IUPAC name of (4-butylcyclohexyl) 4-ethylbenzenecarboperoxoate (CID 173267610) is (4-butylcyclohexyl) 4-ethylbenzenecarboperoxoate.
What is the SMILES notation for (4-butylcyclohexyl) 4-ethylbenzenecarboperoxoate?
The canonical SMILES for (4-butylcyclohexyl) 4-ethylbenzenecarboperoxoate is CCCCC1CCC(OOC(=O)c2ccc(CC)cc2)CC1.
What is the InChIKey of (4-butylcyclohexyl) 4-ethylbenzenecarboperoxoate?
The InChIKey is DGVLWVVLAZYOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-3-5-6-16-9-13-18(14-10-16)21-22-19(20)17-11-7-15(4-2)8-12-17/h7-8,11-12,16,18H,3-6,9-10,13-14H2,1-2H3.
What are the key properties of (4-butylcyclohexyl) 4-ethylbenzenecarboperoxoate?
(4-butylcyclohexyl) 4-ethylbenzenecarboperoxoate has a molecular weight of 304.43 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylcyclohexyl) 4-ethylbenzenecarboperoxoate is sourced from PubChem (CID 173267610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).