[2-(2-butylcyclohexyl)acetyl] dodecaneperoxoate

C24H44O4 — CID 134991383

IUPAC[2-(2-butylcyclohexyl)acetyl] dodecaneperoxoate
SMILESCCCCCCCCCCCC(=O)OOC(=O)CC1CCCCC1CCCC
InChIInChI=1S/C24H44O4/c1-3-5-7-8-9-10-11-12-13-19-23(25)27-28-24(26)20-22-18-15-14-17-21(22)16-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyKEZCRRZSIVVBIQ-UHFFFAOYSA-N
MW396.61 g/mol
LogP7.30
Rot. Bonds15

About [2-(2-butylcyclohexyl)acetyl] dodecaneperoxoate

[2-(2-butylcyclohexyl)acetyl] dodecaneperoxoate (PubChem CID 134991383) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is [2-(2-butylcyclohexyl)acetyl] dodecaneperoxoate.

Molecular Properties

Compound Name[2-(2-butylcyclohexyl)acetyl] dodecaneperoxoate
PubChem CID134991383
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name[2-(2-butylcyclohexyl)acetyl] dodecaneperoxoate
SMILESCCCCCCCCCCCC(=O)OOC(=O)CC1CCCCC1CCCC
InChIInChI=1S/C24H44O4/c1-3-5-7-8-9-10-11-12-13-19-23(25)27-28-24(26)20-22-18-15-14-17-21(22)16-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyKEZCRRZSIVVBIQ-UHFFFAOYSA-N
XLogP7.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [2-(2-butylcyclohexyl)acetyl] dodecaneperoxoate?
The IUPAC name of [2-(2-butylcyclohexyl)acetyl] dodecaneperoxoate (CID 134991383) is [2-(2-butylcyclohexyl)acetyl] dodecaneperoxoate.
What is the SMILES notation for [2-(2-butylcyclohexyl)acetyl] dodecaneperoxoate?
The canonical SMILES for [2-(2-butylcyclohexyl)acetyl] dodecaneperoxoate is CCCCCCCCCCCC(=O)OOC(=O)CC1CCCCC1CCCC.
What is the InChIKey of [2-(2-butylcyclohexyl)acetyl] dodecaneperoxoate?
The InChIKey is KEZCRRZSIVVBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-3-5-7-8-9-10-11-12-13-19-23(25)27-28-24(26)20-22-18-15-14-17-21(22)16-6-4-2/h21-22H,3-20H2,1-2H3.
What are the key properties of [2-(2-butylcyclohexyl)acetyl] dodecaneperoxoate?
[2-(2-butylcyclohexyl)acetyl] dodecaneperoxoate has a molecular weight of 396.61 g/mol, XLogP of 7.30, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-butylcyclohexyl)acetyl] dodecaneperoxoate is sourced from PubChem (CID 134991383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).