2-methyl-3-(oxiran-2-yl)propanal

C6H10O2 — CID 91185266

IUPAC2-methyl-3-(oxiran-2-yl)propanal
SMILESCC(C=O)CC1CO1
InChIInChI=1S/C6H10O2/c1-5(3-7)2-6-4-8-6/h3,5-6H,2,4H2,1H3
InChIKeyGYLVKESQULROTD-UHFFFAOYSA-N
MW114.14 g/mol
LogP0.61
Rot. Bonds3

About 2-methyl-3-(oxiran-2-yl)propanal

2-methyl-3-(oxiran-2-yl)propanal (PubChem CID 91185266) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 2-methyl-3-(oxiran-2-yl)propanal.

Molecular Properties

Compound Name2-methyl-3-(oxiran-2-yl)propanal
PubChem CID91185266
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name2-methyl-3-(oxiran-2-yl)propanal
SMILESCC(C=O)CC1CO1
InChIInChI=1S/C6H10O2/c1-5(3-7)2-6-4-8-6/h3,5-6H,2,4H2,1H3
InChIKeyGYLVKESQULROTD-UHFFFAOYSA-N
XLogP0.61
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 50.61
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-3-(oxiran-2-yl)propanal?
The IUPAC name of 2-methyl-3-(oxiran-2-yl)propanal (CID 91185266) is 2-methyl-3-(oxiran-2-yl)propanal.
What is the SMILES notation for 2-methyl-3-(oxiran-2-yl)propanal?
The canonical SMILES for 2-methyl-3-(oxiran-2-yl)propanal is CC(C=O)CC1CO1.
What is the InChIKey of 2-methyl-3-(oxiran-2-yl)propanal?
The InChIKey is GYLVKESQULROTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-5(3-7)2-6-4-8-6/h3,5-6H,2,4H2,1H3.
What are the key properties of 2-methyl-3-(oxiran-2-yl)propanal?
2-methyl-3-(oxiran-2-yl)propanal has a molecular weight of 114.14 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(oxiran-2-yl)propanal is sourced from PubChem (CID 91185266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).