4-(2-methylbutan-2-ylperoxymethyl)hepta-1,6-diene

C13H24O2 — CID 173265051

IUPAC4-(2-methylbutan-2-ylperoxymethyl)hepta-1,6-diene
SMILESC=CCC(CC=C)COOC(C)(C)CC
InChIInChI=1S/C13H24O2/c1-6-9-12(10-7-2)11-14-15-13(4,5)8-3/h6-7,12H,1-2,8-11H2,3-5H3
InChIKeyZNUVAPPOVDNSKZ-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.89
Rot. Bonds9

About 4-(2-methylbutan-2-ylperoxymethyl)hepta-1,6-diene

4-(2-methylbutan-2-ylperoxymethyl)hepta-1,6-diene (PubChem CID 173265051) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 4-(2-methylbutan-2-ylperoxymethyl)hepta-1,6-diene.

Molecular Properties

Compound Name4-(2-methylbutan-2-ylperoxymethyl)hepta-1,6-diene
PubChem CID173265051
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name4-(2-methylbutan-2-ylperoxymethyl)hepta-1,6-diene
SMILESC=CCC(CC=C)COOC(C)(C)CC
InChIInChI=1S/C13H24O2/c1-6-9-12(10-7-2)11-14-15-13(4,5)8-3/h6-7,12H,1-2,8-11H2,3-5H3
InChIKeyZNUVAPPOVDNSKZ-UHFFFAOYSA-N
XLogP3.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-methylbutan-2-ylperoxymethyl)hepta-1,6-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethene;4-ethylhex-1-ene
CID 159399050
2-prop-2-enylpent-4-enyl methanesulfonate
CID 11117171
6,6-dimethyl-4-propylhept-1-ene
CID 123561770
bis(2-methylbutan-2-yl) 2-(2-methylbutan-2-ylperoxymethyl)butanedioate
CID 58846952
2-methyl-2-(2-methylbutan-2-yloxy)butane;hydrochloride
CID 87152227
sodium 2-methyl-2-(2-methylbutan-2-yloxy)butane
CID 24898418
2,4-dimethyl-3,3-bis(2-methylbutan-2-ylperoxy)pentane
CID 139945228
2-methylbutan-2-yloxy formate
CID 91293053
4-(chloromethyl)-6,6-difluorooct-1-ene
CID 165443006
1-[1-(2-methylbutan-2-ylperoxy)propan-2-yl]-3-prop-1-en-2-ylbenzene
CID 135153870
6-methoxy-6-methylhept-1-en-4-ol
CID 103027433
2-(2-methylbutan-2-yl)pent-4-enal
CID 87485643

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-ylperoxymethyl)hepta-1,6-diene?
The IUPAC name of 4-(2-methylbutan-2-ylperoxymethyl)hepta-1,6-diene (CID 173265051) is 4-(2-methylbutan-2-ylperoxymethyl)hepta-1,6-diene.
What is the SMILES notation for 4-(2-methylbutan-2-ylperoxymethyl)hepta-1,6-diene?
The canonical SMILES for 4-(2-methylbutan-2-ylperoxymethyl)hepta-1,6-diene is C=CCC(CC=C)COOC(C)(C)CC.
What is the InChIKey of 4-(2-methylbutan-2-ylperoxymethyl)hepta-1,6-diene?
The InChIKey is ZNUVAPPOVDNSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-6-9-12(10-7-2)11-14-15-13(4,5)8-3/h6-7,12H,1-2,8-11H2,3-5H3.
What are the key properties of 4-(2-methylbutan-2-ylperoxymethyl)hepta-1,6-diene?
4-(2-methylbutan-2-ylperoxymethyl)hepta-1,6-diene has a molecular weight of 212.33 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-ylperoxymethyl)hepta-1,6-diene is sourced from PubChem (CID 173265051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).