(Z)-4-ethoxy-4-[2-methoxyethoxy(methyl)alumanyl]oxybut-3-en-2-one

C10H19AlO5 — CID 58606969

IUPAC(Z)-4-ethoxy-4-[2-methoxyethoxy(methyl)alumanyl]oxybut-3-en-2-one
SMILESCCO/C(=C/C(C)=O)O[Al](C)OCCOC
InChIInChI=1S/C6H10O3.C3H7O2.CH3.Al/c1-3-9-6(8)4-5(2)7;1-5-3-2-4;;/h4,8H,3H2,1-2H3;2-3H2,1H3;1H3;/q;-1;;+2/p-1/b6-4+;;;
InChIKeyNWSWFFFXDSNNJL-VFKQLSEOSA-M
MW246.24 g/mol
LogP1.25
Rot. Bonds9

About (Z)-4-ethoxy-4-[2-methoxyethoxy(methyl)alumanyl]oxybut-3-en-2-one

(Z)-4-ethoxy-4-[2-methoxyethoxy(methyl)alumanyl]oxybut-3-en-2-one (PubChem CID 58606969) has the molecular formula C10H19AlO5 and a molecular weight of 246.24 g/mol. Its IUPAC name is (Z)-4-ethoxy-4-[2-methoxyethoxy(methyl)alumanyl]oxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-ethoxy-4-[2-methoxyethoxy(methyl)alumanyl]oxybut-3-en-2-one
PubChem CID58606969
Molecular FormulaC10H19AlO5
Molecular Weight246.24 g/mol
Exact Mass246.10
IUPAC Name(Z)-4-ethoxy-4-[2-methoxyethoxy(methyl)alumanyl]oxybut-3-en-2-one
SMILESCCO/C(=C/C(C)=O)O[Al](C)OCCOC
InChIInChI=1S/C6H10O3.C3H7O2.CH3.Al/c1-3-9-6(8)4-5(2)7;1-5-3-2-4;;/h4,8H,3H2,1-2H3;2-3H2,1H3;1H3;/q;-1;;+2/p-1/b6-4+;;;
InChIKeyNWSWFFFXDSNNJL-VFKQLSEOSA-M
XLogP1.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-ethoxy-4-[2-methoxyethoxy(methyl)alumanyl]oxybut-3-en-2-one?
The IUPAC name of (Z)-4-ethoxy-4-[2-methoxyethoxy(methyl)alumanyl]oxybut-3-en-2-one (CID 58606969) is (Z)-4-ethoxy-4-[2-methoxyethoxy(methyl)alumanyl]oxybut-3-en-2-one.
What is the SMILES notation for (Z)-4-ethoxy-4-[2-methoxyethoxy(methyl)alumanyl]oxybut-3-en-2-one?
The canonical SMILES for (Z)-4-ethoxy-4-[2-methoxyethoxy(methyl)alumanyl]oxybut-3-en-2-one is CCO/C(=C/C(C)=O)O[Al](C)OCCOC.
What is the InChIKey of (Z)-4-ethoxy-4-[2-methoxyethoxy(methyl)alumanyl]oxybut-3-en-2-one?
The InChIKey is NWSWFFFXDSNNJL-VFKQLSEOSA-M. The full InChI is InChI=1S/C6H10O3.C3H7O2.CH3.Al/c1-3-9-6(8)4-5(2)7;1-5-3-2-4;;/h4,8H,3H2,1-2H3;2-3H2,1H3;1H3;/q;-1;;+2/p-1/b6-4+;;;.
What are the key properties of (Z)-4-ethoxy-4-[2-methoxyethoxy(methyl)alumanyl]oxybut-3-en-2-one?
(Z)-4-ethoxy-4-[2-methoxyethoxy(methyl)alumanyl]oxybut-3-en-2-one has a molecular weight of 246.24 g/mol, XLogP of 1.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-ethoxy-4-[2-methoxyethoxy(methyl)alumanyl]oxybut-3-en-2-one is sourced from PubChem (CID 58606969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).