4-methylperoxybutanal

C5H10O3 — CID 175414440

IUPAC4-methylperoxybutanal
SMILESCOOCCCC=O
InChIInChI=1S/C5H10O3/c1-7-8-5-3-2-4-6/h4H,2-3,5H2,1H3
InChIKeyGKBWIRVZYLTASX-UHFFFAOYSA-N
MW118.13 g/mol
LogP0.54
Rot. Bonds5

About 4-methylperoxybutanal

4-methylperoxybutanal (PubChem CID 175414440) has the molecular formula C5H10O3 and a molecular weight of 118.13 g/mol. Its IUPAC name is 4-methylperoxybutanal.

Molecular Properties

Compound Name4-methylperoxybutanal
PubChem CID175414440
Molecular FormulaC5H10O3
Molecular Weight118.13 g/mol
Exact Mass118.06
IUPAC Name4-methylperoxybutanal
SMILESCOOCCCC=O
InChIInChI=1S/C5H10O3/c1-7-8-5-3-2-4-6/h4H,2-3,5H2,1H3
InChIKeyGKBWIRVZYLTASX-UHFFFAOYSA-N
XLogP0.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.13
LogP ≤ 50.54
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethane;tris(4-[2-(4-oxobutoxy)ethoxy]butanal)
CID 158890200
methanamine;methoxymethane;pentanedial
CID 143705104
4-[(3-methoxypropylamino)methoxy]butanal
CID 88897829
6-[2-(2-methoxyethoxy)ethoxy]hexanal
CID 58413687
4-oxobutoxyboranuide
CID 165066877
pentanal;stannane
CID 173131916
3-methoxypropanal;titanium
CID 87154259
pentadecanedial
CID 22887412
hydron;pentanedial
CID 87858118
pentanedial;silane
CID 173075190
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal
CID 129055846
ruthenium;tridecanal
CID 175429355

Frequently Asked Questions

What is the IUPAC name of 4-methylperoxybutanal?
The IUPAC name of 4-methylperoxybutanal (CID 175414440) is 4-methylperoxybutanal.
What is the SMILES notation for 4-methylperoxybutanal?
The canonical SMILES for 4-methylperoxybutanal is COOCCCC=O.
What is the InChIKey of 4-methylperoxybutanal?
The InChIKey is GKBWIRVZYLTASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3/c1-7-8-5-3-2-4-6/h4H,2-3,5H2,1H3.
What are the key properties of 4-methylperoxybutanal?
4-methylperoxybutanal has a molecular weight of 118.13 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylperoxybutanal is sourced from PubChem (CID 175414440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).