(3,3,5-trimethylcyclohexyl) 4-ethylbenzenecarboperoxoate

C18H26O3 — CID 173265840

IUPAC(3,3,5-trimethylcyclohexyl) 4-ethylbenzenecarboperoxoate
SMILESCCc1ccc(C(=O)OOC2CC(C)CC(C)(C)C2)cc1
InChIInChI=1S/C18H26O3/c1-5-14-6-8-15(9-7-14)17(19)21-20-16-10-13(2)11-18(3,4)12-16/h6-9,13,16H,5,10-12H2,1-4H3
InChIKeyIKKASHIFAJODIP-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.55
Rot. Bonds4

About (3,3,5-trimethylcyclohexyl) 4-ethylbenzenecarboperoxoate

(3,3,5-trimethylcyclohexyl) 4-ethylbenzenecarboperoxoate (PubChem CID 173265840) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 4-ethylbenzenecarboperoxoate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 4-ethylbenzenecarboperoxoate
PubChem CID173265840
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(3,3,5-trimethylcyclohexyl) 4-ethylbenzenecarboperoxoate
SMILESCCc1ccc(C(=O)OOC2CC(C)CC(C)(C)C2)cc1
InChIInChI=1S/C18H26O3/c1-5-14-6-8-15(9-7-14)17(19)21-20-16-10-13(2)11-18(3,4)12-16/h6-9,13,16H,5,10-12H2,1-4H3
InChIKeyIKKASHIFAJODIP-UHFFFAOYSA-N
XLogP4.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.55
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

(3,3,5-trimethylcyclohexyl) 4-[bis(ethenyl)-methylsilyl]benzenecarboperoxoate
CID 173267753
cyclopentyl 4-ethylbenzenecarboperoxoate
CID 173266151
(4-butylcyclohexyl) 4-ethylbenzenecarboperoxoate
CID 173267610
4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 43128226
(3,3,5-trimethylcyclohexyl) 4-amino-3-methoxybenzoate
CID 104783924
methyl 4-[[4-[(2R)-2-hydroxy-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropyl]morpholin-4-ium-4-yl]methyl]benzoate
CID 7721942
(4-methylcyclohexyl) 4-tert-butylbenzenecarboperoxoate
CID 173266059
1-bromo-4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzene
CID 63458050
(3,3,5-trimethylcyclohexyl) 3,5-diaminobenzoate
CID 61311039
4-amino-3-(3,3,5-trimethylcyclohexyl)oxybenzamide
CID 63356624
3-chloro-4-(3,3,5-trimethylcyclohexyl)oxybenzoic acid
CID 63514188
[(1R,5S)-3,3,5-trimethylcyclohexyl] pyridine-3-carboxylate;hydrate
CID 67947071

Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 4-ethylbenzenecarboperoxoate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 4-ethylbenzenecarboperoxoate (CID 173265840) is (3,3,5-trimethylcyclohexyl) 4-ethylbenzenecarboperoxoate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 4-ethylbenzenecarboperoxoate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 4-ethylbenzenecarboperoxoate is CCc1ccc(C(=O)OOC2CC(C)CC(C)(C)C2)cc1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 4-ethylbenzenecarboperoxoate?
The InChIKey is IKKASHIFAJODIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-5-14-6-8-15(9-7-14)17(19)21-20-16-10-13(2)11-18(3,4)12-16/h6-9,13,16H,5,10-12H2,1-4H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 4-ethylbenzenecarboperoxoate?
(3,3,5-trimethylcyclohexyl) 4-ethylbenzenecarboperoxoate has a molecular weight of 290.40 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 4-ethylbenzenecarboperoxoate is sourced from PubChem (CID 173265840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).