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

C10H20O2 — CID 90981245

IUPAC3-(2,2-dimethylheptan-3-yl)dioxirane
SMILESCCCCC(C1OO1)C(C)(C)C
InChIInChI=1S/C10H20O2/c1-5-6-7-8(9-11-12-9)10(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyPKJBJCZKMSKNRS-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.13
Rot. Bonds4

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

3-(2,2-dimethylheptan-3-yl)dioxirane (PubChem CID 90981245) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-(2,2-dimethylheptan-3-yl)dioxirane.

Molecular Properties

Compound Name3-(2,2-dimethylheptan-3-yl)dioxirane
PubChem CID90981245
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3-(2,2-dimethylheptan-3-yl)dioxirane
SMILESCCCCC(C1OO1)C(C)(C)C
InChIInChI=1S/C10H20O2/c1-5-6-7-8(9-11-12-9)10(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyPKJBJCZKMSKNRS-UHFFFAOYSA-N
XLogP3.13
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.13
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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Related Compounds

4-(2,2-dimethylheptan-3-yl)cyclohexan-1-ol
CID 149361813
3-ethyl-2,2-dimethylheptane
CID 20686447
1-(dioxiran-3-yl)heptan-1-ol
CID 141086578
3-chloro-2,2-dimethylhexadecane
CID 63461295
6-tert-butylundecane
CID 90714582
3-ethoxy-2,2-dimethyloctan-4-ol
CID 116713329
4,5-dimethyl-2-pentan-3-yl-1,3-dioxolane;2-heptan-3-yl-4,5-dimethyl-1,3-dioxolane
CID 160595612
3-ethyl-2,3,4-trimethyloctane
CID 57491124
2,2,3-trimethyl-4-propyloctane
CID 57492614
2,3-dichloroheptan-2-ol
CID 150485073
[(2S)-1,1,1-trifluorohexan-2-yl]cyclopentane
CID 95170510
2-methylhexane;1,1,1-trifluoroethane
CID 157031744

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylheptan-3-yl)dioxirane?
The IUPAC name of 3-(2,2-dimethylheptan-3-yl)dioxirane (CID 90981245) is 3-(2,2-dimethylheptan-3-yl)dioxirane.
What is the SMILES notation for 3-(2,2-dimethylheptan-3-yl)dioxirane?
The canonical SMILES for 3-(2,2-dimethylheptan-3-yl)dioxirane is CCCCC(C1OO1)C(C)(C)C.
What is the InChIKey of 3-(2,2-dimethylheptan-3-yl)dioxirane?
The InChIKey is PKJBJCZKMSKNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-5-6-7-8(9-11-12-9)10(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 3-(2,2-dimethylheptan-3-yl)dioxirane?
3-(2,2-dimethylheptan-3-yl)dioxirane has a molecular weight of 172.27 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylheptan-3-yl)dioxirane is sourced from PubChem (CID 90981245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).