1-hydroperoxy-1-[1-[1-hydroperoxy-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexyl]butyl]-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane

C48H94O4 — CID 174939140

IUPAC1-hydroperoxy-1-[1-[1-hydroperoxy-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexyl]butyl]-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane
SMILESCCCC(C1(OO)CCC(C(C)(C)CC(C)(C)C)(C(C)(C)CC(C)(C)C)CC1)C1(OO)CCC(C(C)(C)CC(C)(C)C)(C(C)(C)CC(C)(C)C)CC1
InChIInChI=1S/C48H94O4/c1-22-23-36(45(51-49)24-28-47(29-25-45,41(14,15)32-37(2,3)4)42(16,17)33-38(5,6)7)46(52-50)26-30-48(31-27-46,43(18,19)34-39(8,9)10)44(20,21)35-40(11,12)13/h36,49-50H,22-35H2,1-21H3
InChIKeyAKTDLNWQPPDKAB-UHFFFAOYSA-N
MW735.28 g/mol
LogP15.83
Rot. Bonds14

About 1-hydroperoxy-1-[1-[1-hydroperoxy-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexyl]butyl]-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane

1-hydroperoxy-1-[1-[1-hydroperoxy-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexyl]butyl]-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane (PubChem CID 174939140) has the molecular formula C48H94O4 and a molecular weight of 735.28 g/mol. Its IUPAC name is 1-hydroperoxy-1-[1-[1-hydroperoxy-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexyl]butyl]-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane.

Molecular Properties

Compound Name1-hydroperoxy-1-[1-[1-hydroperoxy-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexyl]butyl]-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane
PubChem CID174939140
Molecular FormulaC48H94O4
Molecular Weight735.28 g/mol
Exact Mass734.72
IUPAC Name1-hydroperoxy-1-[1-[1-hydroperoxy-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexyl]butyl]-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane
SMILESCCCC(C1(OO)CCC(C(C)(C)CC(C)(C)C)(C(C)(C)CC(C)(C)C)CC1)C1(OO)CCC(C(C)(C)CC(C)(C)C)(C(C)(C)CC(C)(C)C)CC1
InChIInChI=1S/C48H94O4/c1-22-23-36(45(51-49)24-28-47(29-25-45,41(14,15)32-37(2,3)4)42(16,17)33-38(5,6)7)46(52-50)26-30-48(31-27-46,43(18,19)34-39(8,9)10)44(20,21)35-40(11,12)13/h36,49-50H,22-35H2,1-21H3
InChIKeyAKTDLNWQPPDKAB-UHFFFAOYSA-N
XLogP15.83
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.28
LogP ≤ 515.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-hydroperoxy-1-[1-[1-hydroperoxy-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexyl]butyl]-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane with MolForge

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Related Compounds

1-hydroperoxy-1-propyl-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane
CID 174861049
1-[1-[1-(1-hydroxyundecyl)cyclopropyl]oxycyclopropyl]undecan-1-ol
CID 66961510
hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 143968538
1-(2,4,4-trimethylpentan-2-ylamino)butan-1-ol
CID 154119880
(4-tert-butylphenyl)-(4-ethoxyoxan-4-yl)methanol
CID 116754252
2-amino-N-(1-methylcyclopropyl)pentanamide
CID 115734282
methyl (2S)-2-(4-tert-butylphenyl)pentanoate
CID 93492943
N,N-dihydroxynonan-4-amine
CID 139703467
2,4,4-trimethyl-N-(2-methylpentyl)pentan-2-amine
CID 43731065
(1-propan-2-ylcyclopentyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118518723
4-ethyl-1-hydroperoxy-1-propan-2-ylcyclohexane
CID 22750752
2-tert-butyl-1-(1-ethylcyclopentyl)oxy-2,4,4-trimethylpentan-1-ol
CID 123857999

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxy-1-[1-[1-hydroperoxy-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexyl]butyl]-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane?
The IUPAC name of 1-hydroperoxy-1-[1-[1-hydroperoxy-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexyl]butyl]-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane (CID 174939140) is 1-hydroperoxy-1-[1-[1-hydroperoxy-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexyl]butyl]-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane.
What is the SMILES notation for 1-hydroperoxy-1-[1-[1-hydroperoxy-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexyl]butyl]-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane?
The canonical SMILES for 1-hydroperoxy-1-[1-[1-hydroperoxy-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexyl]butyl]-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane is CCCC(C1(OO)CCC(C(C)(C)CC(C)(C)C)(C(C)(C)CC(C)(C)C)CC1)C1(OO)CCC(C(C)(C)CC(C)(C)C)(C(C)(C)CC(C)(C)C)CC1.
What is the InChIKey of 1-hydroperoxy-1-[1-[1-hydroperoxy-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexyl]butyl]-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane?
The InChIKey is AKTDLNWQPPDKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94O4/c1-22-23-36(45(51-49)24-28-47(29-25-45,41(14,15)32-37(2,3)4)42(16,17)33-38(5,6)7)46(52-50)26-30-48(31-27-46,43(18,19)34-39(8,9)10)44(20,21)35-40(11,12)13/h36,49-50H,22-35H2,1-21H3.
What are the key properties of 1-hydroperoxy-1-[1-[1-hydroperoxy-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexyl]butyl]-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane?
1-hydroperoxy-1-[1-[1-hydroperoxy-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexyl]butyl]-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane has a molecular weight of 735.28 g/mol, XLogP of 15.83, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxy-1-[1-[1-hydroperoxy-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexyl]butyl]-4,4-bis(2,4,4-trimethylpentan-2-yl)cyclohexane is sourced from PubChem (CID 174939140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).