2-(3,5-dimethylheptan-2-yl)oxirane

C11H22O — CID 90970634

IUPAC2-(3,5-dimethylheptan-2-yl)oxirane
SMILESCCC(C)CC(C)C(C)C1CO1
InChIInChI=1S/C11H22O/c1-5-8(2)6-9(3)10(4)11-7-12-11/h8-11H,5-7H2,1-4H3
InChIKeyVXOZRLHTMJIDFO-UHFFFAOYSA-N
MW170.30 g/mol
LogP3.09
Rot. Bonds5

About 2-(3,5-dimethylheptan-2-yl)oxirane

2-(3,5-dimethylheptan-2-yl)oxirane (PubChem CID 90970634) has the molecular formula C11H22O and a molecular weight of 170.30 g/mol. Its IUPAC name is 2-(3,5-dimethylheptan-2-yl)oxirane.

Molecular Properties

Compound Name2-(3,5-dimethylheptan-2-yl)oxirane
PubChem CID90970634
Molecular FormulaC11H22O
Molecular Weight170.30 g/mol
Exact Mass170.17
IUPAC Name2-(3,5-dimethylheptan-2-yl)oxirane
SMILESCCC(C)CC(C)C(C)C1CO1
InChIInChI=1S/C11H22O/c1-5-8(2)6-9(3)10(4)11-7-12-11/h8-11H,5-7H2,1-4H3
InChIKeyVXOZRLHTMJIDFO-UHFFFAOYSA-N
XLogP3.09
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-[(2R)-oxiran-2-yl]pentan-3-ol
CID 175884544
(5R)-2,3,5-trimethylheptane
CID 59882960
2-butan-2-yloxirane;methane
CID 161408982
2-(1-fluoro-2-methylbutyl)oxirane
CID 139703850
2-(1-bromo-2-methylbutyl)oxirane
CID 139703846
2-pentan-3-yloxirane
CID 22563957
2-(2-methylbutyl)oxirane
CID 534610
1-(1,4-dioxan-2-yl)-3-methylpentan-1-amine
CID 65351199
3,4,5,6,8-pentamethyldecane
CID 123810037
5-ethyl-3,6,8-trimethyldecane
CID 173141656
2,3,5,6,8-pentamethyldecane
CID 123990465
3-ethyl-2,2,4,6-tetramethyloctane
CID 57492379

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylheptan-2-yl)oxirane?
The IUPAC name of 2-(3,5-dimethylheptan-2-yl)oxirane (CID 90970634) is 2-(3,5-dimethylheptan-2-yl)oxirane.
What is the SMILES notation for 2-(3,5-dimethylheptan-2-yl)oxirane?
The canonical SMILES for 2-(3,5-dimethylheptan-2-yl)oxirane is CCC(C)CC(C)C(C)C1CO1.
What is the InChIKey of 2-(3,5-dimethylheptan-2-yl)oxirane?
The InChIKey is VXOZRLHTMJIDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O/c1-5-8(2)6-9(3)10(4)11-7-12-11/h8-11H,5-7H2,1-4H3.
What are the key properties of 2-(3,5-dimethylheptan-2-yl)oxirane?
2-(3,5-dimethylheptan-2-yl)oxirane has a molecular weight of 170.30 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylheptan-2-yl)oxirane is sourced from PubChem (CID 90970634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).