(4-methyl-1-propan-2-ylcyclohexyl) 10,10-dimethylundecaneperoxoate

C23H44O3 — CID 139809425

IUPAC(4-methyl-1-propan-2-ylcyclohexyl) 10,10-dimethylundecaneperoxoate
SMILESCC1CCC(OOC(=O)CCCCCCCCC(C)(C)C)(C(C)C)CC1
InChIInChI=1S/C23H44O3/c1-19(2)23(17-14-20(3)15-18-23)26-25-21(24)13-11-9-7-8-10-12-16-22(4,5)6/h19-20H,7-18H2,1-6H3
InChIKeyBBIOOMAHIMWIEZ-UHFFFAOYSA-N
MW368.60 g/mol
LogP7.23
Rot. Bonds11

About (4-methyl-1-propan-2-ylcyclohexyl) 10,10-dimethylundecaneperoxoate

(4-methyl-1-propan-2-ylcyclohexyl) 10,10-dimethylundecaneperoxoate (PubChem CID 139809425) has the molecular formula C23H44O3 and a molecular weight of 368.60 g/mol. Its IUPAC name is (4-methyl-1-propan-2-ylcyclohexyl) 10,10-dimethylundecaneperoxoate.

Molecular Properties

Compound Name(4-methyl-1-propan-2-ylcyclohexyl) 10,10-dimethylundecaneperoxoate
PubChem CID139809425
Molecular FormulaC23H44O3
Molecular Weight368.60 g/mol
Exact Mass368.33
IUPAC Name(4-methyl-1-propan-2-ylcyclohexyl) 10,10-dimethylundecaneperoxoate
SMILESCC1CCC(OOC(=O)CCCCCCCCC(C)(C)C)(C(C)C)CC1
InChIInChI=1S/C23H44O3/c1-19(2)23(17-14-20(3)15-18-23)26-25-21(24)13-11-9-7-8-10-12-16-22(4,5)6/h19-20H,7-18H2,1-6H3
InChIKeyBBIOOMAHIMWIEZ-UHFFFAOYSA-N
XLogP7.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.60
LogP ≤ 57.23
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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Related Compounds

(4-methyl-1-propan-2-ylcyclohexyl) 2-hydroxyacetate
CID 174739321
9,9-dimethyldecanoyl 9,9-dimethyldecanoate
CID 141055153
4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate
CID 163894829
2-methylpropyl 7,7-dimethyloctanoate
CID 118937193
amino 7,7-dimethyloctanoate
CID 156697995
CID 162111833
CID 162111833
(2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate
CID 141059221
methyl 6,6-dimethylheptanoate
CID 20777196
2-[4-[1-(9,9-dimethyldecanoylperoxy)propan-2-yl]phenyl]propyl 9,9-dimethyldecaneperoxoate
CID 139970694
hexan-3-yl 7,7-dimethyloctaneperoxoate
CID 150396608
2,3,3-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate
CID 87560828
(4-methyl-1-propan-2-ylcyclohexyl) 2-methylbutanoate
CID 59445796

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1-propan-2-ylcyclohexyl) 10,10-dimethylundecaneperoxoate?
The IUPAC name of (4-methyl-1-propan-2-ylcyclohexyl) 10,10-dimethylundecaneperoxoate (CID 139809425) is (4-methyl-1-propan-2-ylcyclohexyl) 10,10-dimethylundecaneperoxoate.
What is the SMILES notation for (4-methyl-1-propan-2-ylcyclohexyl) 10,10-dimethylundecaneperoxoate?
The canonical SMILES for (4-methyl-1-propan-2-ylcyclohexyl) 10,10-dimethylundecaneperoxoate is CC1CCC(OOC(=O)CCCCCCCCC(C)(C)C)(C(C)C)CC1.
What is the InChIKey of (4-methyl-1-propan-2-ylcyclohexyl) 10,10-dimethylundecaneperoxoate?
The InChIKey is BBIOOMAHIMWIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O3/c1-19(2)23(17-14-20(3)15-18-23)26-25-21(24)13-11-9-7-8-10-12-16-22(4,5)6/h19-20H,7-18H2,1-6H3.
What are the key properties of (4-methyl-1-propan-2-ylcyclohexyl) 10,10-dimethylundecaneperoxoate?
(4-methyl-1-propan-2-ylcyclohexyl) 10,10-dimethylundecaneperoxoate has a molecular weight of 368.60 g/mol, XLogP of 7.23, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1-propan-2-ylcyclohexyl) 10,10-dimethylundecaneperoxoate is sourced from PubChem (CID 139809425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).