1-octylalumanyl-3,4-diphenylbutan-2-one

C24H33AlO — CID 173147077

IUPAC1-octylalumanyl-3,4-diphenylbutan-2-one
SMILESCCCCCCCC[AlH]CC(=O)C(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C16H15O.C8H17.Al.H/c1-13(17)16(15-10-6-3-7-11-15)12-14-8-4-2-5-9-14;1-3-5-7-8-6-4-2;;/h2-11,16H,1,12H2;1,3-8H2,2H3;;
InChIKeyXPDBAWHDIRZGNK-UHFFFAOYSA-N
MW364.51 g/mol
LogP6.22
Rot. Bonds13

About 1-octylalumanyl-3,4-diphenylbutan-2-one

1-octylalumanyl-3,4-diphenylbutan-2-one (PubChem CID 173147077) has the molecular formula C24H33AlO and a molecular weight of 364.51 g/mol. Its IUPAC name is 1-octylalumanyl-3,4-diphenylbutan-2-one.

Molecular Properties

Compound Name1-octylalumanyl-3,4-diphenylbutan-2-one
PubChem CID173147077
Molecular FormulaC24H33AlO
Molecular Weight364.51 g/mol
Exact Mass364.23
IUPAC Name1-octylalumanyl-3,4-diphenylbutan-2-one
SMILESCCCCCCCC[AlH]CC(=O)C(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C16H15O.C8H17.Al.H/c1-13(17)16(15-10-6-3-7-11-15)12-14-8-4-2-5-9-14;1-3-5-7-8-6-4-2;;/h2-11,16H,1,12H2;1,3-8H2,2H3;;
InChIKeyXPDBAWHDIRZGNK-UHFFFAOYSA-N
XLogP6.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethylalumanyl-2,3-diphenylpropan-1-one
CID 173146951
3-phenyltetradecan-4-one
CID 114968845
(2S)-2,3-diphenylpropanoic acid
CID 737125
2-chloro-1-(4-phenylphenyl)decan-3-one
CID 173369768
1-amino-2-phenylundecan-3-one
CID 116566909
ethyl (2R)-2-benzyl-3-oxononanoate
CID 102294335
2-benzyldodecanoic acid
CID 14250629
1-chloro-1-phenyldecan-2-one
CID 81235866
2-phenyloctadecanoate
CID 22742145
1-chloro-1-phenylnonan-2-one
CID 81236884
2-phenyloctadecanoyl chloride
CID 154195260
2-amino-1-phenyldecan-3-one;hydrochloride
CID 3073894

Frequently Asked Questions

What is the IUPAC name of 1-octylalumanyl-3,4-diphenylbutan-2-one?
The IUPAC name of 1-octylalumanyl-3,4-diphenylbutan-2-one (CID 173147077) is 1-octylalumanyl-3,4-diphenylbutan-2-one.
What is the SMILES notation for 1-octylalumanyl-3,4-diphenylbutan-2-one?
The canonical SMILES for 1-octylalumanyl-3,4-diphenylbutan-2-one is CCCCCCCC[AlH]CC(=O)C(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-octylalumanyl-3,4-diphenylbutan-2-one?
The InChIKey is XPDBAWHDIRZGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15O.C8H17.Al.H/c1-13(17)16(15-10-6-3-7-11-15)12-14-8-4-2-5-9-14;1-3-5-7-8-6-4-2;;/h2-11,16H,1,12H2;1,3-8H2,2H3;;.
What are the key properties of 1-octylalumanyl-3,4-diphenylbutan-2-one?
1-octylalumanyl-3,4-diphenylbutan-2-one has a molecular weight of 364.51 g/mol, XLogP of 6.22, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylalumanyl-3,4-diphenylbutan-2-one is sourced from PubChem (CID 173147077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).