4-[2-amino-3-(4-oxobutoxy)-2-(4-oxobutoxymethyl)propoxy]butanal

C16H29NO6 — CID 88956265

IUPAC4-[2-amino-3-(4-oxobutoxy)-2-(4-oxobutoxymethyl)propoxy]butanal
SMILESNC(COCCCC=O)(COCCCC=O)COCCCC=O
InChIInChI=1S/C16H29NO6/c17-16(13-21-10-4-1-7-18,14-22-11-5-2-8-19)15-23-12-6-3-9-20/h7-9H,1-6,10-15,17H2
InChIKeyGASVDIYCJPZPCJ-UHFFFAOYSA-N
MW331.41 g/mol
LogP0.67
Rot. Bonds18

About 4-[2-amino-3-(4-oxobutoxy)-2-(4-oxobutoxymethyl)propoxy]butanal

4-[2-amino-3-(4-oxobutoxy)-2-(4-oxobutoxymethyl)propoxy]butanal (PubChem CID 88956265) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is 4-[2-amino-3-(4-oxobutoxy)-2-(4-oxobutoxymethyl)propoxy]butanal.

Molecular Properties

Compound Name4-[2-amino-3-(4-oxobutoxy)-2-(4-oxobutoxymethyl)propoxy]butanal
PubChem CID88956265
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Name4-[2-amino-3-(4-oxobutoxy)-2-(4-oxobutoxymethyl)propoxy]butanal
SMILESNC(COCCCC=O)(COCCCC=O)COCCCC=O
InChIInChI=1S/C16H29NO6/c17-16(13-21-10-4-1-7-18,14-22-11-5-2-8-19)15-23-12-6-3-9-20/h7-9H,1-6,10-15,17H2
InChIKeyGASVDIYCJPZPCJ-UHFFFAOYSA-N
XLogP0.67
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;tris(4-[2-(4-oxobutoxy)ethoxy]butanal)
CID 158890200
3-[2-amino-2-(3-oxopropoxymethyl)-3-propoxypropoxy]propanal
CID 88956294
16-(16-oxohexadecoxy)hexadecanal
CID 87509641
10-(10-oxodecoxy)decanal
CID 151900645
4-but-3-ynoxybutanal
CID 155251130
3-(3-ethoxypropoxymethyl)pentan-3-amine
CID 65180813
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
6-[2-(2-methoxyethoxy)ethoxy]hexanal
CID 58413687
4-oxobutoxyboranuide
CID 165066877
9-(2-oxoethoxy)nonanal
CID 156808348
3-(3-silylpropoxy)propanal
CID 174928401
hydrazine;pentanedial
CID 19882033

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-(4-oxobutoxy)-2-(4-oxobutoxymethyl)propoxy]butanal?
The IUPAC name of 4-[2-amino-3-(4-oxobutoxy)-2-(4-oxobutoxymethyl)propoxy]butanal (CID 88956265) is 4-[2-amino-3-(4-oxobutoxy)-2-(4-oxobutoxymethyl)propoxy]butanal.
What is the SMILES notation for 4-[2-amino-3-(4-oxobutoxy)-2-(4-oxobutoxymethyl)propoxy]butanal?
The canonical SMILES for 4-[2-amino-3-(4-oxobutoxy)-2-(4-oxobutoxymethyl)propoxy]butanal is NC(COCCCC=O)(COCCCC=O)COCCCC=O.
What is the InChIKey of 4-[2-amino-3-(4-oxobutoxy)-2-(4-oxobutoxymethyl)propoxy]butanal?
The InChIKey is GASVDIYCJPZPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO6/c17-16(13-21-10-4-1-7-18,14-22-11-5-2-8-19)15-23-12-6-3-9-20/h7-9H,1-6,10-15,17H2.
What are the key properties of 4-[2-amino-3-(4-oxobutoxy)-2-(4-oxobutoxymethyl)propoxy]butanal?
4-[2-amino-3-(4-oxobutoxy)-2-(4-oxobutoxymethyl)propoxy]butanal has a molecular weight of 331.41 g/mol, XLogP of 0.67, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-(4-oxobutoxy)-2-(4-oxobutoxymethyl)propoxy]butanal is sourced from PubChem (CID 88956265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).