3-(3-ethyl-2,2-dimethylheptan-3-yl)dioxirane

C12H24O2 — CID 22365826

IUPAC3-(3-ethyl-2,2-dimethylheptan-3-yl)dioxirane
SMILESCCCCC(CC)(C1OO1)C(C)(C)C
InChIInChI=1S/C12H24O2/c1-6-8-9-12(7-2,10-13-14-10)11(3,4)5/h10H,6-9H2,1-5H3
InChIKeyCIWQMQKBGVYWMW-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.91
Rot. Bonds5

About 3-(3-ethyl-2,2-dimethylheptan-3-yl)dioxirane

3-(3-ethyl-2,2-dimethylheptan-3-yl)dioxirane (PubChem CID 22365826) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 3-(3-ethyl-2,2-dimethylheptan-3-yl)dioxirane.

Molecular Properties

Compound Name3-(3-ethyl-2,2-dimethylheptan-3-yl)dioxirane
PubChem CID22365826
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name3-(3-ethyl-2,2-dimethylheptan-3-yl)dioxirane
SMILESCCCCC(CC)(C1OO1)C(C)(C)C
InChIInChI=1S/C12H24O2/c1-6-8-9-12(7-2,10-13-14-10)11(3,4)5/h10H,6-9H2,1-5H3
InChIKeyCIWQMQKBGVYWMW-UHFFFAOYSA-N
XLogP3.91
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-2,2-dimethylheptan-3-yl)dioxirane?
The IUPAC name of 3-(3-ethyl-2,2-dimethylheptan-3-yl)dioxirane (CID 22365826) is 3-(3-ethyl-2,2-dimethylheptan-3-yl)dioxirane.
What is the SMILES notation for 3-(3-ethyl-2,2-dimethylheptan-3-yl)dioxirane?
The canonical SMILES for 3-(3-ethyl-2,2-dimethylheptan-3-yl)dioxirane is CCCCC(CC)(C1OO1)C(C)(C)C.
What is the InChIKey of 3-(3-ethyl-2,2-dimethylheptan-3-yl)dioxirane?
The InChIKey is CIWQMQKBGVYWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-6-8-9-12(7-2,10-13-14-10)11(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of 3-(3-ethyl-2,2-dimethylheptan-3-yl)dioxirane?
3-(3-ethyl-2,2-dimethylheptan-3-yl)dioxirane has a molecular weight of 200.32 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-2,2-dimethylheptan-3-yl)dioxirane is sourced from PubChem (CID 22365826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).