1-(1-cyclohexylperoxycyclohexyl)dodecan-1-one

C24H44O3 — CID 169087042

IUPAC1-(1-cyclohexylperoxycyclohexyl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)C1(OOC2CCCCC2)CCCCC1
InChIInChI=1S/C24H44O3/c1-2-3-4-5-6-7-8-9-14-19-23(25)24(20-15-11-16-21-24)27-26-22-17-12-10-13-18-22/h22H,2-21H2,1H3
InChIKeyUXJCKBKDAPLTCB-UHFFFAOYSA-N
MW380.61 g/mol
LogP7.46
Rot. Bonds14

About 1-(1-cyclohexylperoxycyclohexyl)dodecan-1-one

1-(1-cyclohexylperoxycyclohexyl)dodecan-1-one (PubChem CID 169087042) has the molecular formula C24H44O3 and a molecular weight of 380.61 g/mol. Its IUPAC name is 1-(1-cyclohexylperoxycyclohexyl)dodecan-1-one.

Molecular Properties

Compound Name1-(1-cyclohexylperoxycyclohexyl)dodecan-1-one
PubChem CID169087042
Molecular FormulaC24H44O3
Molecular Weight380.61 g/mol
Exact Mass380.33
IUPAC Name1-(1-cyclohexylperoxycyclohexyl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)C1(OOC2CCCCC2)CCCCC1
InChIInChI=1S/C24H44O3/c1-2-3-4-5-6-7-8-9-14-19-23(25)24(20-15-11-16-21-24)27-26-22-17-12-10-13-18-22/h22H,2-21H2,1H3
InChIKeyUXJCKBKDAPLTCB-UHFFFAOYSA-N
XLogP7.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.61
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(1-cyclohexylperoxycyclohexyl)dodecan-1-one?
The IUPAC name of 1-(1-cyclohexylperoxycyclohexyl)dodecan-1-one (CID 169087042) is 1-(1-cyclohexylperoxycyclohexyl)dodecan-1-one.
What is the SMILES notation for 1-(1-cyclohexylperoxycyclohexyl)dodecan-1-one?
The canonical SMILES for 1-(1-cyclohexylperoxycyclohexyl)dodecan-1-one is CCCCCCCCCCCC(=O)C1(OOC2CCCCC2)CCCCC1.
What is the InChIKey of 1-(1-cyclohexylperoxycyclohexyl)dodecan-1-one?
The InChIKey is UXJCKBKDAPLTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O3/c1-2-3-4-5-6-7-8-9-14-19-23(25)24(20-15-11-16-21-24)27-26-22-17-12-10-13-18-22/h22H,2-21H2,1H3.
What are the key properties of 1-(1-cyclohexylperoxycyclohexyl)dodecan-1-one?
1-(1-cyclohexylperoxycyclohexyl)dodecan-1-one has a molecular weight of 380.61 g/mol, XLogP of 7.46, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexylperoxycyclohexyl)dodecan-1-one is sourced from PubChem (CID 169087042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).