4-diethoxyalumanylbutanal

C8H17AlO3 — CID 87997439

IUPAC4-diethoxyalumanylbutanal
SMILESCCO[Al](CCCC=O)OCC
InChIInChI=1S/C4H7O.2C2H5O.Al/c1-2-3-4-5;2*1-2-3;/h4H,1-3H2;2*2H2,1H3;/q;2*-1;+2
InChIKeyOIJCTLAMJBFEIG-UHFFFAOYSA-N
MW188.20 g/mol
LogP1.53
Rot. Bonds8

About 4-diethoxyalumanylbutanal

4-diethoxyalumanylbutanal (PubChem CID 87997439) has the molecular formula C8H17AlO3 and a molecular weight of 188.20 g/mol. Its IUPAC name is 4-diethoxyalumanylbutanal.

Molecular Properties

Compound Name4-diethoxyalumanylbutanal
PubChem CID87997439
Molecular FormulaC8H17AlO3
Molecular Weight188.20 g/mol
Exact Mass188.10
IUPAC Name4-diethoxyalumanylbutanal
SMILESCCO[Al](CCCC=O)OCC
InChIInChI=1S/C4H7O.2C2H5O.Al/c1-2-3-4-5;2*1-2-3;/h4H,1-3H2;2*2H2,1H3;/q;2*-1;+2
InChIKeyOIJCTLAMJBFEIG-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 51.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-diethoxyalumanylbutanal?
The IUPAC name of 4-diethoxyalumanylbutanal (CID 87997439) is 4-diethoxyalumanylbutanal.
What is the SMILES notation for 4-diethoxyalumanylbutanal?
The canonical SMILES for 4-diethoxyalumanylbutanal is CCO[Al](CCCC=O)OCC.
What is the InChIKey of 4-diethoxyalumanylbutanal?
The InChIKey is OIJCTLAMJBFEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7O.2C2H5O.Al/c1-2-3-4-5;2*1-2-3;/h4H,1-3H2;2*2H2,1H3;/q;2*-1;+2.
What are the key properties of 4-diethoxyalumanylbutanal?
4-diethoxyalumanylbutanal has a molecular weight of 188.20 g/mol, XLogP of 1.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyalumanylbutanal is sourced from PubChem (CID 87997439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).