(4-methylcyclohexyl)methyl 3-methoxybenzenecarboperoxoate

C16H22O4 — CID 173267211

IUPAC(4-methylcyclohexyl)methyl 3-methoxybenzenecarboperoxoate
SMILESCOc1cccc(C(=O)OOCC2CCC(C)CC2)c1
InChIInChI=1S/C16H22O4/c1-12-6-8-13(9-7-12)11-19-20-16(17)14-4-3-5-15(10-14)18-2/h3-5,10,12-13H,6-9,11H2,1-2H3
InChIKeyFQNJRMGEWJRVMG-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.61
Rot. Bonds5

About (4-methylcyclohexyl)methyl 3-methoxybenzenecarboperoxoate

(4-methylcyclohexyl)methyl 3-methoxybenzenecarboperoxoate (PubChem CID 173267211) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (4-methylcyclohexyl)methyl 3-methoxybenzenecarboperoxoate.

Molecular Properties

Compound Name(4-methylcyclohexyl)methyl 3-methoxybenzenecarboperoxoate
PubChem CID173267211
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(4-methylcyclohexyl)methyl 3-methoxybenzenecarboperoxoate
SMILESCOc1cccc(C(=O)OOCC2CCC(C)CC2)c1
InChIInChI=1S/C16H22O4/c1-12-6-8-13(9-7-12)11-19-20-16(17)14-4-3-5-15(10-14)18-2/h3-5,10,12-13H,6-9,11H2,1-2H3
InChIKeyFQNJRMGEWJRVMG-UHFFFAOYSA-N
XLogP3.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-butoxyethyl 3-methoxybenzenecarboperoxoate
CID 173266917
cyclopropyl-(3-methoxyphenyl)methanone
CID 12634433
1-methoxy-3-[(4-methylcyclohexyl)methyl]benzene
CID 70967395
(3-methoxy-3-methylbutyl) 3-methoxybenzenecarboperoxoate
CID 173266553
1-(3-methoxybenzoyl)peroxybutyl 3-methoxybenzenecarboperoxoate
CID 173265193
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxybenzoate
CID 11276989
2-methylideneoxirane;methyl 3-methoxybenzoate
CID 174957498
N-(3-methoxyphenyl)-4-[(4-methylcyclohexyl)methyl]piperidine-1-carboxamide
CID 20930658
1-[3-(cyclopropylmethoxy)phenyl]butan-1-one
CID 155393071
1-(3-methoxyphenyl)-2-(3-methylcyclohexyl)oxyethanone
CID 43800872
cycloheptyl-(3-methoxyphenyl)methanone
CID 65399617
N-cyclopropyl-3-methoxybenzamide
CID 900156

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl)methyl 3-methoxybenzenecarboperoxoate?
The IUPAC name of (4-methylcyclohexyl)methyl 3-methoxybenzenecarboperoxoate (CID 173267211) is (4-methylcyclohexyl)methyl 3-methoxybenzenecarboperoxoate.
What is the SMILES notation for (4-methylcyclohexyl)methyl 3-methoxybenzenecarboperoxoate?
The canonical SMILES for (4-methylcyclohexyl)methyl 3-methoxybenzenecarboperoxoate is COc1cccc(C(=O)OOCC2CCC(C)CC2)c1.
What is the InChIKey of (4-methylcyclohexyl)methyl 3-methoxybenzenecarboperoxoate?
The InChIKey is FQNJRMGEWJRVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-12-6-8-13(9-7-12)11-19-20-16(17)14-4-3-5-15(10-14)18-2/h3-5,10,12-13H,6-9,11H2,1-2H3.
What are the key properties of (4-methylcyclohexyl)methyl 3-methoxybenzenecarboperoxoate?
(4-methylcyclohexyl)methyl 3-methoxybenzenecarboperoxoate has a molecular weight of 278.35 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl)methyl 3-methoxybenzenecarboperoxoate is sourced from PubChem (CID 173267211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).