(3E)-7-(2-methoxypropan-2-ylperoxy)hepta-1,3-diene

C11H20O3 — CID 100921975

IUPAC(3E)-7-(2-methoxypropan-2-ylperoxy)hepta-1,3-diene
SMILESC=C/C=C/CCCOOC(C)(C)OC
InChIInChI=1S/C11H20O3/c1-5-6-7-8-9-10-13-14-11(2,3)12-4/h5-7H,1,8-10H2,2-4H3/b7-6+
InChIKeyYQNXUZOHIJJXNL-VOTSOKGWSA-N
MW200.28 g/mol
LogP2.84
Rot. Bonds8

About (3E)-7-(2-methoxypropan-2-ylperoxy)hepta-1,3-diene

(3E)-7-(2-methoxypropan-2-ylperoxy)hepta-1,3-diene (PubChem CID 100921975) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (3E)-7-(2-methoxypropan-2-ylperoxy)hepta-1,3-diene.

Molecular Properties

Compound Name(3E)-7-(2-methoxypropan-2-ylperoxy)hepta-1,3-diene
PubChem CID100921975
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(3E)-7-(2-methoxypropan-2-ylperoxy)hepta-1,3-diene
SMILESC=C/C=C/CCCOOC(C)(C)OC
InChIInChI=1S/C11H20O3/c1-5-6-7-8-9-10-13-14-11(2,3)12-4/h5-7H,1,8-10H2,2-4H3/b7-6+
InChIKeyYQNXUZOHIJJXNL-VOTSOKGWSA-N
XLogP2.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-7-(2-methoxypropan-2-ylperoxy)hepta-1,3-diene?
The IUPAC name of (3E)-7-(2-methoxypropan-2-ylperoxy)hepta-1,3-diene (CID 100921975) is (3E)-7-(2-methoxypropan-2-ylperoxy)hepta-1,3-diene.
What is the SMILES notation for (3E)-7-(2-methoxypropan-2-ylperoxy)hepta-1,3-diene?
The canonical SMILES for (3E)-7-(2-methoxypropan-2-ylperoxy)hepta-1,3-diene is C=C/C=C/CCCOOC(C)(C)OC.
What is the InChIKey of (3E)-7-(2-methoxypropan-2-ylperoxy)hepta-1,3-diene?
The InChIKey is YQNXUZOHIJJXNL-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-6-7-8-9-10-13-14-11(2,3)12-4/h5-7H,1,8-10H2,2-4H3/b7-6+.
What are the key properties of (3E)-7-(2-methoxypropan-2-ylperoxy)hepta-1,3-diene?
(3E)-7-(2-methoxypropan-2-ylperoxy)hepta-1,3-diene has a molecular weight of 200.28 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-(2-methoxypropan-2-ylperoxy)hepta-1,3-diene is sourced from PubChem (CID 100921975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).