2-methyl-4-(3-methyloxiran-2-yl)butanal

C8H14O2 — CID 89097955

IUPAC2-methyl-4-(3-methyloxiran-2-yl)butanal
SMILESCC(C=O)CCC1OC1C
InChIInChI=1S/C8H14O2/c1-6(5-9)3-4-8-7(2)10-8/h5-8H,3-4H2,1-2H3
InChIKeyPNARFYOMRDFYNY-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.39
Rot. Bonds4

About 2-methyl-4-(3-methyloxiran-2-yl)butanal

2-methyl-4-(3-methyloxiran-2-yl)butanal (PubChem CID 89097955) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2-methyl-4-(3-methyloxiran-2-yl)butanal.

Molecular Properties

Compound Name2-methyl-4-(3-methyloxiran-2-yl)butanal
PubChem CID89097955
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2-methyl-4-(3-methyloxiran-2-yl)butanal
SMILESCC(C=O)CCC1OC1C
InChIInChI=1S/C8H14O2/c1-6(5-9)3-4-8-7(2)10-8/h5-8H,3-4H2,1-2H3
InChIKeyPNARFYOMRDFYNY-UHFFFAOYSA-N
XLogP1.39
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methyloxiran-2-yl)butanal?
The IUPAC name of 2-methyl-4-(3-methyloxiran-2-yl)butanal (CID 89097955) is 2-methyl-4-(3-methyloxiran-2-yl)butanal.
What is the SMILES notation for 2-methyl-4-(3-methyloxiran-2-yl)butanal?
The canonical SMILES for 2-methyl-4-(3-methyloxiran-2-yl)butanal is CC(C=O)CCC1OC1C.
What is the InChIKey of 2-methyl-4-(3-methyloxiran-2-yl)butanal?
The InChIKey is PNARFYOMRDFYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-6(5-9)3-4-8-7(2)10-8/h5-8H,3-4H2,1-2H3.
What are the key properties of 2-methyl-4-(3-methyloxiran-2-yl)butanal?
2-methyl-4-(3-methyloxiran-2-yl)butanal has a molecular weight of 142.20 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methyloxiran-2-yl)butanal is sourced from PubChem (CID 89097955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).