1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;1-(1-hydroperoxycyclohexyl)peroxycyclohexan-1-ol

C29H56O9 — CID 174876592

IUPAC1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;1-(1-hydroperoxycyclohexyl)peroxycyclohexan-1-ol
SMILESCC1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1.OOC1(OOC2(O)CCCCC2)CCCCC1
InChIInChI=1S/C17H34O4.C12H22O5/c1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7;13-11(7-3-1-4-8-11)16-17-12(15-14)9-5-2-6-10-12/h13H,10-12H2,1-9H3;13-14H,1-10H2
InChIKeyNSZRNUKJYJRZKV-UHFFFAOYSA-N
MW548.76 g/mol
LogP7.76
Rot. Bonds8

About 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;1-(1-hydroperoxycyclohexyl)peroxycyclohexan-1-ol

1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;1-(1-hydroperoxycyclohexyl)peroxycyclohexan-1-ol (PubChem CID 174876592) has the molecular formula C29H56O9 and a molecular weight of 548.76 g/mol. Its IUPAC name is 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;1-(1-hydroperoxycyclohexyl)peroxycyclohexan-1-ol.

Molecular Properties

Compound Name1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;1-(1-hydroperoxycyclohexyl)peroxycyclohexan-1-ol
PubChem CID174876592
Molecular FormulaC29H56O9
Molecular Weight548.76 g/mol
Exact Mass548.39
IUPAC Name1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;1-(1-hydroperoxycyclohexyl)peroxycyclohexan-1-ol
SMILESCC1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1.OOC1(OOC2(O)CCCCC2)CCCCC1
InChIInChI=1S/C17H34O4.C12H22O5/c1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7;13-11(7-3-1-4-8-11)16-17-12(15-14)9-5-2-6-10-12/h13H,10-12H2,1-9H3;13-14H,1-10H2
InChIKeyNSZRNUKJYJRZKV-UHFFFAOYSA-N
XLogP7.76
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.76
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;1-(1-hydroperoxycyclohexyl)peroxycyclohexan-1-ol?
The IUPAC name of 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;1-(1-hydroperoxycyclohexyl)peroxycyclohexan-1-ol (CID 174876592) is 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;1-(1-hydroperoxycyclohexyl)peroxycyclohexan-1-ol.
What is the SMILES notation for 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;1-(1-hydroperoxycyclohexyl)peroxycyclohexan-1-ol?
The canonical SMILES for 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;1-(1-hydroperoxycyclohexyl)peroxycyclohexan-1-ol is CC1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1.OOC1(OOC2(O)CCCCC2)CCCCC1.
What is the InChIKey of 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;1-(1-hydroperoxycyclohexyl)peroxycyclohexan-1-ol?
The InChIKey is NSZRNUKJYJRZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4.C12H22O5/c1-13-10-16(8,9)12-17(11-13,20-18-14(2,3)4)21-19-15(5,6)7;13-11(7-3-1-4-8-11)16-17-12(15-14)9-5-2-6-10-12/h13H,10-12H2,1-9H3;13-14H,1-10H2.
What are the key properties of 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;1-(1-hydroperoxycyclohexyl)peroxycyclohexan-1-ol?
1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;1-(1-hydroperoxycyclohexyl)peroxycyclohexan-1-ol has a molecular weight of 548.76 g/mol, XLogP of 7.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(tert-butylperoxy)-3,3,5-trimethylcyclohexane;1-(1-hydroperoxycyclohexyl)peroxycyclohexan-1-ol is sourced from PubChem (CID 174876592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).