3,3-dimethyl-4-[2-[(2-methylpropan-2-yl)oxyperoxy]ethynyl]heptane

C15H28O3 — CID 175007736

IUPAC3,3-dimethyl-4-[2-[(2-methylpropan-2-yl)oxyperoxy]ethynyl]heptane
SMILESCCCC(C#COOOC(C)(C)C)C(C)(C)CC
InChIInChI=1S/C15H28O3/c1-8-10-13(15(6,7)9-2)11-12-16-18-17-14(3,4)5/h13H,8-10H2,1-7H3
InChIKeyVDBHCJVAGKEGDX-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.48
Rot. Bonds6

About 3,3-dimethyl-4-[2-[(2-methylpropan-2-yl)oxyperoxy]ethynyl]heptane

3,3-dimethyl-4-[2-[(2-methylpropan-2-yl)oxyperoxy]ethynyl]heptane (PubChem CID 175007736) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-[(2-methylpropan-2-yl)oxyperoxy]ethynyl]heptane.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-[(2-methylpropan-2-yl)oxyperoxy]ethynyl]heptane
PubChem CID175007736
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name3,3-dimethyl-4-[2-[(2-methylpropan-2-yl)oxyperoxy]ethynyl]heptane
SMILESCCCC(C#COOOC(C)(C)C)C(C)(C)CC
InChIInChI=1S/C15H28O3/c1-8-10-13(15(6,7)9-2)11-12-16-18-17-14(3,4)5/h13H,8-10H2,1-7H3
InChIKeyVDBHCJVAGKEGDX-UHFFFAOYSA-N
XLogP4.48
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-[(2-methylpropan-2-yl)oxyperoxy]ethynyl]heptane?
The IUPAC name of 3,3-dimethyl-4-[2-[(2-methylpropan-2-yl)oxyperoxy]ethynyl]heptane (CID 175007736) is 3,3-dimethyl-4-[2-[(2-methylpropan-2-yl)oxyperoxy]ethynyl]heptane.
What is the SMILES notation for 3,3-dimethyl-4-[2-[(2-methylpropan-2-yl)oxyperoxy]ethynyl]heptane?
The canonical SMILES for 3,3-dimethyl-4-[2-[(2-methylpropan-2-yl)oxyperoxy]ethynyl]heptane is CCCC(C#COOOC(C)(C)C)C(C)(C)CC.
What is the InChIKey of 3,3-dimethyl-4-[2-[(2-methylpropan-2-yl)oxyperoxy]ethynyl]heptane?
The InChIKey is VDBHCJVAGKEGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-8-10-13(15(6,7)9-2)11-12-16-18-17-14(3,4)5/h13H,8-10H2,1-7H3.
What are the key properties of 3,3-dimethyl-4-[2-[(2-methylpropan-2-yl)oxyperoxy]ethynyl]heptane?
3,3-dimethyl-4-[2-[(2-methylpropan-2-yl)oxyperoxy]ethynyl]heptane has a molecular weight of 256.39 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-[(2-methylpropan-2-yl)oxyperoxy]ethynyl]heptane is sourced from PubChem (CID 175007736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).