(Z)-4-dichloroalumanyloxypent-3-en-2-one

C5H7AlCl2O2 — CID 16685728

IUPAC(Z)-4-dichloroalumanyloxypent-3-en-2-one
SMILESCC(=O)/C=C(/C)O[Al](Cl)Cl
InChIInChI=1S/C5H8O2.Al.2ClH/c1-4(6)3-5(2)7;;;/h3,6H,1-2H3;;2*1H/q;+3;;/p-3/b4-3-;;;
InChIKeyWTOJQQAYLOGUKP-FGSKAQBVSA-K
MW197.00 g/mol
LogP1.96
Rot. Bonds3

About (Z)-4-dichloroalumanyloxypent-3-en-2-one

(Z)-4-dichloroalumanyloxypent-3-en-2-one (PubChem CID 16685728) has the molecular formula C5H7AlCl2O2 and a molecular weight of 197.00 g/mol. Its IUPAC name is (Z)-4-dichloroalumanyloxypent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-dichloroalumanyloxypent-3-en-2-one
PubChem CID16685728
Molecular FormulaC5H7AlCl2O2
Molecular Weight197.00 g/mol
Exact Mass195.96
IUPAC Name(Z)-4-dichloroalumanyloxypent-3-en-2-one
SMILESCC(=O)/C=C(/C)O[Al](Cl)Cl
InChIInChI=1S/C5H8O2.Al.2ClH/c1-4(6)3-5(2)7;;;/h3,6H,1-2H3;;2*1H/q;+3;;/p-3/b4-3-;;;
InChIKeyWTOJQQAYLOGUKP-FGSKAQBVSA-K
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.00
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-dichloroalumanyloxypent-3-en-2-one?
The IUPAC name of (Z)-4-dichloroalumanyloxypent-3-en-2-one (CID 16685728) is (Z)-4-dichloroalumanyloxypent-3-en-2-one.
What is the SMILES notation for (Z)-4-dichloroalumanyloxypent-3-en-2-one?
The canonical SMILES for (Z)-4-dichloroalumanyloxypent-3-en-2-one is CC(=O)/C=C(/C)O[Al](Cl)Cl.
What is the InChIKey of (Z)-4-dichloroalumanyloxypent-3-en-2-one?
The InChIKey is WTOJQQAYLOGUKP-FGSKAQBVSA-K. The full InChI is InChI=1S/C5H8O2.Al.2ClH/c1-4(6)3-5(2)7;;;/h3,6H,1-2H3;;2*1H/q;+3;;/p-3/b4-3-;;;.
What are the key properties of (Z)-4-dichloroalumanyloxypent-3-en-2-one?
(Z)-4-dichloroalumanyloxypent-3-en-2-one has a molecular weight of 197.00 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-dichloroalumanyloxypent-3-en-2-one is sourced from PubChem (CID 16685728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).