aluminum;butane-1,3-diolate;(Z)-4-ethoxy-4-oxobut-2-en-2-olate

C10H17AlO5 — CID 170854455

IUPACaluminum;butane-1,3-diolate;(Z)-4-ethoxy-4-oxobut-2-en-2-olate
SMILESCC([O-])CC[O-].CCOC(=O)/C=C(/C)[O-].[Al+3]
InChIInChI=1S/C6H10O3.C4H8O2.Al/c1-3-9-6(8)4-5(2)7;1-4(6)2-3-5;/h4,7H,3H2,1-2H3;4H,2-3H2,1H3;/q;-2;+3/p-1/b5-4-;;
InChIKeyVLWUFHFVPVVMHY-WNCVTPEDSA-M
MW244.22 g/mol
LogP-2.08
Rot. Bonds4

About aluminum;butane-1,3-diolate;(Z)-4-ethoxy-4-oxobut-2-en-2-olate

aluminum;butane-1,3-diolate;(Z)-4-ethoxy-4-oxobut-2-en-2-olate (PubChem CID 170854455) has the molecular formula C10H17AlO5 and a molecular weight of 244.22 g/mol. Its IUPAC name is aluminum;butane-1,3-diolate;(Z)-4-ethoxy-4-oxobut-2-en-2-olate.

Molecular Properties

Compound Namealuminum;butane-1,3-diolate;(Z)-4-ethoxy-4-oxobut-2-en-2-olate
PubChem CID170854455
Molecular FormulaC10H17AlO5
Molecular Weight244.22 g/mol
Exact Mass244.09
IUPAC Namealuminum;butane-1,3-diolate;(Z)-4-ethoxy-4-oxobut-2-en-2-olate
SMILESCC([O-])CC[O-].CCOC(=O)/C=C(/C)[O-].[Al+3]
InChIInChI=1S/C6H10O3.C4H8O2.Al/c1-3-9-6(8)4-5(2)7;1-4(6)2-3-5;/h4,7H,3H2,1-2H3;4H,2-3H2,1H3;/q;-2;+3/p-1/b5-4-;;
InChIKeyVLWUFHFVPVVMHY-WNCVTPEDSA-M
XLogP-2.08
TPSA95.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 5-2.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze aluminum;butane-1,3-diolate;(Z)-4-ethoxy-4-oxobut-2-en-2-olate with MolForge

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

Launch Full Analysis

Related Compounds

CID 57369572
CID 57369572
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
ethyl (2E,4E)-3-ethoxy-6-hydroxyhepta-2,4-dienoate
CID 11074755
ethyl 3,4-dimethylhept-2-enoate
CID 123957528
1,3-diethoxy-3-oxoprop-1-en-1-olate;methane
CID 158133610
ethyl (Z,4R)-4-fluoro-3-methylpent-2-enoate
CID 51777340
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (E)-3-amino-4-methylpent-2-enoate
CID 11579171
1,4-diethoxy-1,4-dioxobut-2-en-2-olate
CID 4255552
ethyl 3-hydroxy-4-methylpent-2-enoate
CID 71406966
ethyl (E)-3,7-dimethyloct-2-enoate
CID 87604392
ethyl (Z,5R)-3-amino-5-methyloct-2-enoate
CID 56839612

Frequently Asked Questions

What is the IUPAC name of aluminum;butane-1,3-diolate;(Z)-4-ethoxy-4-oxobut-2-en-2-olate?
The IUPAC name of aluminum;butane-1,3-diolate;(Z)-4-ethoxy-4-oxobut-2-en-2-olate (CID 170854455) is aluminum;butane-1,3-diolate;(Z)-4-ethoxy-4-oxobut-2-en-2-olate.
What is the SMILES notation for aluminum;butane-1,3-diolate;(Z)-4-ethoxy-4-oxobut-2-en-2-olate?
The canonical SMILES for aluminum;butane-1,3-diolate;(Z)-4-ethoxy-4-oxobut-2-en-2-olate is CC([O-])CC[O-].CCOC(=O)/C=C(/C)[O-].[Al+3].
What is the InChIKey of aluminum;butane-1,3-diolate;(Z)-4-ethoxy-4-oxobut-2-en-2-olate?
The InChIKey is VLWUFHFVPVVMHY-WNCVTPEDSA-M. The full InChI is InChI=1S/C6H10O3.C4H8O2.Al/c1-3-9-6(8)4-5(2)7;1-4(6)2-3-5;/h4,7H,3H2,1-2H3;4H,2-3H2,1H3;/q;-2;+3/p-1/b5-4-;;.
What are the key properties of aluminum;butane-1,3-diolate;(Z)-4-ethoxy-4-oxobut-2-en-2-olate?
aluminum;butane-1,3-diolate;(Z)-4-ethoxy-4-oxobut-2-en-2-olate has a molecular weight of 244.22 g/mol, XLogP of -2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;butane-1,3-diolate;(Z)-4-ethoxy-4-oxobut-2-en-2-olate is sourced from PubChem (CID 170854455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).