3-methylhexane;2-methyloxirane

C10H22O — CID 144967859

IUPAC3-methylhexane;2-methyloxirane
SMILESCC1CO1.CCCC(C)CC
InChIInChI=1S/C7H16.C3H6O/c1-4-6-7(3)5-2;1-3-2-4-3/h7H,4-6H2,1-3H3;3H,2H2,1H3
InChIKeyIDBSGBAGXFTTGJ-UHFFFAOYSA-N
MW158.28 g/mol
LogP3.24
Rot. Bonds3

About 3-methylhexane;2-methyloxirane

3-methylhexane;2-methyloxirane (PubChem CID 144967859) has the molecular formula C10H22O and a molecular weight of 158.28 g/mol. Its IUPAC name is 3-methylhexane;2-methyloxirane.

Molecular Properties

Compound Name3-methylhexane;2-methyloxirane
PubChem CID144967859
Molecular FormulaC10H22O
Molecular Weight158.28 g/mol
Exact Mass158.17
IUPAC Name3-methylhexane;2-methyloxirane
SMILESCC1CO1.CCCC(C)CC
InChIInChI=1S/C7H16.C3H6O/c1-4-6-7(3)5-2;1-3-2-4-3/h7H,4-6H2,1-3H3;3H,2H2,1H3
InChIKeyIDBSGBAGXFTTGJ-UHFFFAOYSA-N
XLogP3.24
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.28
LogP ≤ 53.24
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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Frequently Asked Questions

What is the IUPAC name of 3-methylhexane;2-methyloxirane?
The IUPAC name of 3-methylhexane;2-methyloxirane (CID 144967859) is 3-methylhexane;2-methyloxirane.
What is the SMILES notation for 3-methylhexane;2-methyloxirane?
The canonical SMILES for 3-methylhexane;2-methyloxirane is CC1CO1.CCCC(C)CC.
What is the InChIKey of 3-methylhexane;2-methyloxirane?
The InChIKey is IDBSGBAGXFTTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C3H6O/c1-4-6-7(3)5-2;1-3-2-4-3/h7H,4-6H2,1-3H3;3H,2H2,1H3.
What are the key properties of 3-methylhexane;2-methyloxirane?
3-methylhexane;2-methyloxirane has a molecular weight of 158.28 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexane;2-methyloxirane is sourced from PubChem (CID 144967859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).