bicyclo[2.2.1]hept-2-ene;3,7-dimethyl-1,1-bis(methylperoxy)octa-2,6-diene

C19H32O4 — CID 174919120

IUPACbicyclo[2.2.1]hept-2-ene;3,7-dimethyl-1,1-bis(methylperoxy)octa-2,6-diene
SMILESC1=CC2CCC1C2.COOC(C=C(C)CCC=C(C)C)OOC
InChIInChI=1S/C12H22O4.C7H10/c1-10(2)7-6-8-11(3)9-12(15-13-4)16-14-5;1-2-7-4-3-6(1)5-7/h7,9,12H,6,8H2,1-5H3;1-2,6-7H,3-5H2
InChIKeyOJZHYYWIZJEXFJ-UHFFFAOYSA-N
MW324.46 g/mol
LogP5.13
Rot. Bonds8

About bicyclo[2.2.1]hept-2-ene;3,7-dimethyl-1,1-bis(methylperoxy)octa-2,6-diene

bicyclo[2.2.1]hept-2-ene;3,7-dimethyl-1,1-bis(methylperoxy)octa-2,6-diene (PubChem CID 174919120) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;3,7-dimethyl-1,1-bis(methylperoxy)octa-2,6-diene.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene;3,7-dimethyl-1,1-bis(methylperoxy)octa-2,6-diene
PubChem CID174919120
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namebicyclo[2.2.1]hept-2-ene;3,7-dimethyl-1,1-bis(methylperoxy)octa-2,6-diene
SMILESC1=CC2CCC1C2.COOC(C=C(C)CCC=C(C)C)OOC
InChIInChI=1S/C12H22O4.C7H10/c1-10(2)7-6-8-11(3)9-12(15-13-4)16-14-5;1-2-7-4-3-6(1)5-7/h7,9,12H,6,8H2,1-5H3;1-2,6-7H,3-5H2
InChIKeyOJZHYYWIZJEXFJ-UHFFFAOYSA-N
XLogP5.13
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bicyclo[2.2.1]hept-2-ene;3,7-dimethyl-1,1-bis(methylperoxy)octa-2,6-diene with MolForge

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Related Compounds

(2E)-1,1-dimethoxy-3,7-dimethylocta-2,6-diene
CID 5352435
1-[1-(2-hydroxypropoxy)-3,7-dimethylocta-2,6-dienoxy]propan-2-ol
CID 53435769
[(2E)-1-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
CID 15212203
1,1-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylocta-2,6-diene
CID 140578450
(1R,4R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxybicyclo[2.2.2]oct-2-ene
CID 134935064
[(2E)-3,7-dimethyl-1-phenoxyocta-2,6-dienoxy]benzene
CID 70357331
(2Z)-3,7-dimethyl-1,1-bis(2,2,2-trifluoroethoxy)octa-2,6-diene
CID 90239872
(3E)-2-hydroxy-4,8-dimethylnona-3,7-dienal
CID 6433322
[(2Z)-1-methoxy-3,7-dimethylocta-2,6-dienyl]-trimethylsilane
CID 100914712
1-methoxy-4-[(3E)-2,4,8-trimethylnona-3,7-dienyl]benzene
CID 69088540
(6E)-8-ethyl-2,6-dimethyldeca-2,6-diene
CID 174724877
(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1,1-diol
CID 140692996

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene;3,7-dimethyl-1,1-bis(methylperoxy)octa-2,6-diene?
The IUPAC name of bicyclo[2.2.1]hept-2-ene;3,7-dimethyl-1,1-bis(methylperoxy)octa-2,6-diene (CID 174919120) is bicyclo[2.2.1]hept-2-ene;3,7-dimethyl-1,1-bis(methylperoxy)octa-2,6-diene.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;3,7-dimethyl-1,1-bis(methylperoxy)octa-2,6-diene?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene;3,7-dimethyl-1,1-bis(methylperoxy)octa-2,6-diene is C1=CC2CCC1C2.COOC(C=C(C)CCC=C(C)C)OOC.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene;3,7-dimethyl-1,1-bis(methylperoxy)octa-2,6-diene?
The InChIKey is OJZHYYWIZJEXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4.C7H10/c1-10(2)7-6-8-11(3)9-12(15-13-4)16-14-5;1-2-7-4-3-6(1)5-7/h7,9,12H,6,8H2,1-5H3;1-2,6-7H,3-5H2.
What are the key properties of bicyclo[2.2.1]hept-2-ene;3,7-dimethyl-1,1-bis(methylperoxy)octa-2,6-diene?
bicyclo[2.2.1]hept-2-ene;3,7-dimethyl-1,1-bis(methylperoxy)octa-2,6-diene has a molecular weight of 324.46 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene;3,7-dimethyl-1,1-bis(methylperoxy)octa-2,6-diene is sourced from PubChem (CID 174919120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).