4-oxobutoxyboranuide

C4H10BO2- — CID 165066877

IUPAC4-oxobutoxyboranuide
SMILES[BH3-]OCCCC=O
InChIInChI=1S/C4H10BO2/c5-7-4-2-1-3-6/h3H,1-2,4H2,5H3/q-1
InChIKeyUKBQILRYFIYBQL-UHFFFAOYSA-N
MW100.93 g/mol
LogP-0.74
Rot. Bonds4

About 4-oxobutoxyboranuide

4-oxobutoxyboranuide (PubChem CID 165066877) has the molecular formula C4H10BO2- and a molecular weight of 100.93 g/mol. Its IUPAC name is 4-oxobutoxyboranuide.

Molecular Properties

Compound Name4-oxobutoxyboranuide
PubChem CID165066877
Molecular FormulaC4H10BO2-
Molecular Weight100.93 g/mol
Exact Mass101.08
IUPAC Name4-oxobutoxyboranuide
SMILES[BH3-]OCCCC=O
InChIInChI=1S/C4H10BO2/c5-7-4-2-1-3-6/h3H,1-2,4H2,5H3/q-1
InChIKeyUKBQILRYFIYBQL-UHFFFAOYSA-N
XLogP-0.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.93
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethane;tris(4-[2-(4-oxobutoxy)ethoxy]butanal)
CID 158890200
4-methylperoxybutanal
CID 175414440
pentadecanedial
CID 22887412
hydron;pentanedial
CID 87858118
pentanedial;silane
CID 173075190
16-(16-oxohexadecoxy)hexadecanal
CID 87509641
10-(10-oxodecoxy)decanal
CID 151900645
hydroxy-oxo-(4-oxobutoxy)phosphanium
CID 172768343
4-[2-amino-3-(4-oxobutoxy)-2-(4-oxobutoxymethyl)propoxy]butanal
CID 88956265
hydrazine;pentanedial
CID 19882033
pentanal;stannane
CID 173131916
2-oxo-2-(4-oxobutoxy)acetic acid
CID 87706313

Frequently Asked Questions

What is the IUPAC name of 4-oxobutoxyboranuide?
The IUPAC name of 4-oxobutoxyboranuide (CID 165066877) is 4-oxobutoxyboranuide.
What is the SMILES notation for 4-oxobutoxyboranuide?
The canonical SMILES for 4-oxobutoxyboranuide is [BH3-]OCCCC=O.
What is the InChIKey of 4-oxobutoxyboranuide?
The InChIKey is UKBQILRYFIYBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10BO2/c5-7-4-2-1-3-6/h3H,1-2,4H2,5H3/q-1.
What are the key properties of 4-oxobutoxyboranuide?
4-oxobutoxyboranuide has a molecular weight of 100.93 g/mol, XLogP of -0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxobutoxyboranuide is sourced from PubChem (CID 165066877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).