4-(oxiran-2-ylmethoxy)butanal

C7H12O3 — CID 130035939

IUPAC4-(oxiran-2-ylmethoxy)butanal
SMILESO=CCCCOCC1CO1
InChIInChI=1S/C7H12O3/c8-3-1-2-4-9-5-7-6-10-7/h3,7H,1-2,4-6H2
InChIKeyLEEYHORYLLBOGN-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.38
Rot. Bonds6

About 4-(oxiran-2-ylmethoxy)butanal

4-(oxiran-2-ylmethoxy)butanal (PubChem CID 130035939) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 4-(oxiran-2-ylmethoxy)butanal.

Molecular Properties

Compound Name4-(oxiran-2-ylmethoxy)butanal
PubChem CID130035939
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name4-(oxiran-2-ylmethoxy)butanal
SMILESO=CCCCOCC1CO1
InChIInChI=1S/C7H12O3/c8-3-1-2-4-9-5-7-6-10-7/h3,7H,1-2,4-6H2
InChIKeyLEEYHORYLLBOGN-UHFFFAOYSA-N
XLogP0.38
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexanedial;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 166784173
2-[4-[4-[4-[4-[4-[4-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxymethyl]oxirane
CID 130476685
2-[18-(oxiran-2-ylmethoxy)octadecoxymethyl]oxirane
CID 172718038
2-[4-[4-[4-(oxiran-2-ylmethoxy)butoxy]butoxy]butoxymethyl]oxirane
CID 130476668
2-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxymethyl]oxirane
CID 91036446
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxirane
CID 58765936
(2R)-2-(3-methoxypropoxymethyl)oxirane
CID 130493223
2-(4-methoxybutoxymethyl)oxirane
CID 58151519
2-(4-prop-2-enoxybutoxymethyl)oxirane
CID 86229247
2-(4-iodobutoxymethyl)oxirane
CID 86146091
2-(pentoxymethyl)oxirane
CID 160890113
CID 166063430
CID 166063430

Frequently Asked Questions

What is the IUPAC name of 4-(oxiran-2-ylmethoxy)butanal?
The IUPAC name of 4-(oxiran-2-ylmethoxy)butanal (CID 130035939) is 4-(oxiran-2-ylmethoxy)butanal.
What is the SMILES notation for 4-(oxiran-2-ylmethoxy)butanal?
The canonical SMILES for 4-(oxiran-2-ylmethoxy)butanal is O=CCCCOCC1CO1.
What is the InChIKey of 4-(oxiran-2-ylmethoxy)butanal?
The InChIKey is LEEYHORYLLBOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c8-3-1-2-4-9-5-7-6-10-7/h3,7H,1-2,4-6H2.
What are the key properties of 4-(oxiran-2-ylmethoxy)butanal?
4-(oxiran-2-ylmethoxy)butanal has a molecular weight of 144.17 g/mol, XLogP of 0.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-ylmethoxy)butanal is sourced from PubChem (CID 130035939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).