butyl 4-[[4-(6-formyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate

C25H38O7 — CID 146262505

IUPACbutyl 4-[[4-(6-formyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(COOc2ccc(OCCCCCCOC=O)cc2)CC1
InChIInChI=1S/C25H38O7/c1-2-3-17-30-25(27)22-10-8-21(9-11-22)19-31-32-24-14-12-23(13-15-24)29-18-7-5-4-6-16-28-20-26/h12-15,20-22H,2-11,16-19H2,1H3
InChIKeyUQJXRIOFIOUOFF-UHFFFAOYSA-N
MW450.57 g/mol
LogP5.26
Rot. Bonds17

About butyl 4-[[4-(6-formyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate

butyl 4-[[4-(6-formyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate (PubChem CID 146262505) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is butyl 4-[[4-(6-formyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[[4-(6-formyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate
PubChem CID146262505
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Namebutyl 4-[[4-(6-formyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(COOc2ccc(OCCCCCCOC=O)cc2)CC1
InChIInChI=1S/C25H38O7/c1-2-3-17-30-25(27)22-10-8-21(9-11-22)19-31-32-24-14-12-23(13-15-24)29-18-7-5-4-6-16-28-20-26/h12-15,20-22H,2-11,16-19H2,1H3
InChIKeyUQJXRIOFIOUOFF-UHFFFAOYSA-N
XLogP5.26
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 4-[[4-(6-formyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

4-formyloxybutyl 4-butylcyclohexane-1-carboxylate
CID 90194300
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
octyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986786
butyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986815
octyl 4-(4-butoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986764
hexyl 4-hydroxy-4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 19986827
3-prop-2-enoyloxypropyl 4-[[4-[[4-(3-prop-2-enoyloxypropoxycarbonyl)cyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
CID 142301516
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
butyl 4-(2-fluoroethyl)cyclohexane-1-carboxylate
CID 70829178
hexyl 4-[4-(4-butoxyphenyl)phenyl]-4-hydroxycyclohexane-1-carboxylate
CID 19986843

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[4-(6-formyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate?
The IUPAC name of butyl 4-[[4-(6-formyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate (CID 146262505) is butyl 4-[[4-(6-formyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for butyl 4-[[4-(6-formyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate?
The canonical SMILES for butyl 4-[[4-(6-formyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate is CCCCOC(=O)C1CCC(COOc2ccc(OCCCCCCOC=O)cc2)CC1.
What is the InChIKey of butyl 4-[[4-(6-formyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate?
The InChIKey is UQJXRIOFIOUOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O7/c1-2-3-17-30-25(27)22-10-8-21(9-11-22)19-31-32-24-14-12-23(13-15-24)29-18-7-5-4-6-16-28-20-26/h12-15,20-22H,2-11,16-19H2,1H3.
What are the key properties of butyl 4-[[4-(6-formyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate?
butyl 4-[[4-(6-formyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate has a molecular weight of 450.57 g/mol, XLogP of 5.26, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[4-(6-formyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 146262505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).