4-(oxiran-2-yl)-4-(oxiran-2-ylmethoxy)butanal

C9H14O4 — CID 23171381

IUPAC4-(oxiran-2-yl)-4-(oxiran-2-ylmethoxy)butanal
SMILESO=CCCC(OCC1CO1)C1CO1
InChIInChI=1S/C9H14O4/c10-3-1-2-8(9-6-13-9)12-5-7-4-11-7/h3,7-9H,1-2,4-6H2
InChIKeyXFAMCRRYGSTDDD-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.15
Rot. Bonds7

About 4-(oxiran-2-yl)-4-(oxiran-2-ylmethoxy)butanal

4-(oxiran-2-yl)-4-(oxiran-2-ylmethoxy)butanal (PubChem CID 23171381) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 4-(oxiran-2-yl)-4-(oxiran-2-ylmethoxy)butanal.

Molecular Properties

Compound Name4-(oxiran-2-yl)-4-(oxiran-2-ylmethoxy)butanal
PubChem CID23171381
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name4-(oxiran-2-yl)-4-(oxiran-2-ylmethoxy)butanal
SMILESO=CCCC(OCC1CO1)C1CO1
InChIInChI=1S/C9H14O4/c10-3-1-2-8(9-6-13-9)12-5-7-4-11-7/h3,7-9H,1-2,4-6H2
InChIKeyXFAMCRRYGSTDDD-UHFFFAOYSA-N
XLogP0.15
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(oxiran-2-yl)butoxymethyl]oxirane
CID 151610662
2-[[2-(2-methoxyethoxy)-1-(oxiran-2-yl)ethoxy]methyl]oxirane
CID 87386866
hexanedial;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 166784173
4-(oxiran-2-ylmethoxy)butanal
CID 130035939
2-(propan-2-yloxymethyl)oxirane
CID 159998967
(2S)-2-[[1-(oxiran-2-ylmethoxy)-3-[[(2R)-oxiran-2-yl]methoxy]propan-2-yl]oxymethyl]oxirane
CID 155237775
(2S)-2-[[1-[[(2S)-oxiran-2-yl]methoxy]-3-[[(2R)-oxiran-2-yl]methoxy]propan-2-yl]oxymethyl]oxirane
CID 76966856
[3-methoxy-1-(oxiran-2-ylmethoxy)propyl]silane
CID 173269150
2-[7-(oxiran-2-ylmethoxy)octan-2-yloxymethyl]oxirane
CID 101275367
[3-methyl-1-(oxiran-2-yl)butyl] oxiran-2-ylmethyl hydrogen phosphate
CID 152642645
2-(icosan-9-yloxymethyl)oxirane
CID 19926010
2-(1-bromoethoxymethyl)oxirane
CID 20568723

Frequently Asked Questions

What is the IUPAC name of 4-(oxiran-2-yl)-4-(oxiran-2-ylmethoxy)butanal?
The IUPAC name of 4-(oxiran-2-yl)-4-(oxiran-2-ylmethoxy)butanal (CID 23171381) is 4-(oxiran-2-yl)-4-(oxiran-2-ylmethoxy)butanal.
What is the SMILES notation for 4-(oxiran-2-yl)-4-(oxiran-2-ylmethoxy)butanal?
The canonical SMILES for 4-(oxiran-2-yl)-4-(oxiran-2-ylmethoxy)butanal is O=CCCC(OCC1CO1)C1CO1.
What is the InChIKey of 4-(oxiran-2-yl)-4-(oxiran-2-ylmethoxy)butanal?
The InChIKey is XFAMCRRYGSTDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c10-3-1-2-8(9-6-13-9)12-5-7-4-11-7/h3,7-9H,1-2,4-6H2.
What are the key properties of 4-(oxiran-2-yl)-4-(oxiran-2-ylmethoxy)butanal?
4-(oxiran-2-yl)-4-(oxiran-2-ylmethoxy)butanal has a molecular weight of 186.21 g/mol, XLogP of 0.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-yl)-4-(oxiran-2-ylmethoxy)butanal is sourced from PubChem (CID 23171381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).