tert-butyl hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate

C19H26O3 — CID 15638645

IUPACtert-butyl hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate
SMILESCC(C)(C)OOC(=O)C12CCC3C4C5CCC(C6C5C3C61)C42
InChIInChI=1S/C19H26O3/c1-18(2,3)22-21-17(20)19-7-6-9-11-8-4-5-10(15(11)19)14-12(8)13(9)16(14)19/h8-16H,4-7H2,1-3H3
InChIKeyLRPCKCZCVCPXJI-UHFFFAOYSA-N
MW302.41 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate

tert-butyl hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate (PubChem CID 15638645) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is tert-butyl hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate.

Molecular Properties

Compound Nametert-butyl hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate
PubChem CID15638645
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Nametert-butyl hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate
SMILESCC(C)(C)OOC(=O)C12CCC3C4C5CCC(C6C5C3C61)C42
InChIInChI=1S/C19H26O3/c1-18(2,3)22-21-17(20)19-7-6-9-11-8-4-5-10(15(11)19)14-12(8)13(9)16(14)19/h8-16H,4-7H2,1-3H3
InChIKeyLRPCKCZCVCPXJI-UHFFFAOYSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Nordiamantane carboxylic acid
CID 168353842
2-(1-Adamantyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336241
(1-Ethylcyclohexyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 21339959
(1-Ethylcyclohexyl) 2-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate
CID 21339991
1-Adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 22974387
2-(1-Adamantyl)propan-2-yl 2,4-diethylcyclopentane-1-carboxylate
CID 23557698
2-(2-Adamantyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57777054
2-(3-Methyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 58841707
2-(1-Adamantyl)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate
CID 59010858
(2-Methyl-2-adamantyl) 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate
CID 59126217
1-Adamantyl 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate
CID 59126247
2-(1-Adamantyl)propan-2-yl 5,6-diethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59653730

Frequently Asked Questions

What is the IUPAC name of tert-butyl hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate?
The IUPAC name of tert-butyl hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate (CID 15638645) is tert-butyl hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate.
What is the SMILES notation for tert-butyl hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate?
The canonical SMILES for tert-butyl hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate is CC(C)(C)OOC(=O)C12CCC3C4C5CCC(C6C5C3C61)C42.
What is the InChIKey of tert-butyl hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate?
The InChIKey is LRPCKCZCVCPXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-18(2,3)22-21-17(20)19-7-6-9-11-8-4-5-10(15(11)19)14-12(8)13(9)16(14)19/h8-16H,4-7H2,1-3H3.
What are the key properties of tert-butyl hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate?
tert-butyl hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate has a molecular weight of 302.41 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl hexacyclo[6.5.1.02,7.03,11.04,9.010,14]tetradecane-1-carboperoxoate is sourced from PubChem (CID 15638645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).