di(butan-2-yloxy)alumane;pentane-2,4-dione

C13H27AlO4 — CID 175346513

IUPACdi(butan-2-yloxy)alumane;pentane-2,4-dione
SMILESCC(=O)CC(C)=O.CCC(C)O[AlH]OC(C)CC
InChIInChI=1S/C5H8O2.2C4H9O.Al.H/c1-4(6)3-5(2)7;2*1-3-4(2)5;;/h3H2,1-2H3;2*4H,3H2,1-2H3;;/q;2*-1;+2;
InChIKeyMBCMSYRFSJTYHH-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.44
Rot. Bonds8

About di(butan-2-yloxy)alumane;pentane-2,4-dione

di(butan-2-yloxy)alumane;pentane-2,4-dione (PubChem CID 175346513) has the molecular formula C13H27AlO4 and a molecular weight of 274.34 g/mol. Its IUPAC name is di(butan-2-yloxy)alumane;pentane-2,4-dione.

Molecular Properties

Compound Namedi(butan-2-yloxy)alumane;pentane-2,4-dione
PubChem CID175346513
Molecular FormulaC13H27AlO4
Molecular Weight274.34 g/mol
Exact Mass274.17
IUPAC Namedi(butan-2-yloxy)alumane;pentane-2,4-dione
SMILESCC(=O)CC(C)=O.CCC(C)O[AlH]OC(C)CC
InChIInChI=1S/C5H8O2.2C4H9O.Al.H/c1-4(6)3-5(2)7;2*1-3-4(2)5;;/h3H2,1-2H3;2*4H,3H2,1-2H3;;/q;2*-1;+2;
InChIKeyMBCMSYRFSJTYHH-UHFFFAOYSA-N
XLogP2.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze di(butan-2-yloxy)alumane;pentane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of di(butan-2-yloxy)alumane;pentane-2,4-dione?
The IUPAC name of di(butan-2-yloxy)alumane;pentane-2,4-dione (CID 175346513) is di(butan-2-yloxy)alumane;pentane-2,4-dione.
What is the SMILES notation for di(butan-2-yloxy)alumane;pentane-2,4-dione?
The canonical SMILES for di(butan-2-yloxy)alumane;pentane-2,4-dione is CC(=O)CC(C)=O.CCC(C)O[AlH]OC(C)CC.
What is the InChIKey of di(butan-2-yloxy)alumane;pentane-2,4-dione?
The InChIKey is MBCMSYRFSJTYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.2C4H9O.Al.H/c1-4(6)3-5(2)7;2*1-3-4(2)5;;/h3H2,1-2H3;2*4H,3H2,1-2H3;;/q;2*-1;+2;.
What are the key properties of di(butan-2-yloxy)alumane;pentane-2,4-dione?
di(butan-2-yloxy)alumane;pentane-2,4-dione has a molecular weight of 274.34 g/mol, XLogP of 2.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for di(butan-2-yloxy)alumane;pentane-2,4-dione is sourced from PubChem (CID 175346513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).