alumane;3-benzylpentan-2-one

C12H19AlO — CID 174773852

IUPACalumane;3-benzylpentan-2-one
SMILESCCC(Cc1ccccc1)C(C)=O.[AlH3]
InChIInChI=1S/C12H16O.Al.3H/c1-3-12(10(2)13)9-11-7-5-4-6-8-11;;;;/h4-8,12H,3,9H2,1-2H3;;;;
InChIKeySOMMGYWZXSLHDC-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.66
Rot. Bonds4

About alumane;3-benzylpentan-2-one

alumane;3-benzylpentan-2-one (PubChem CID 174773852) has the molecular formula C12H19AlO and a molecular weight of 206.27 g/mol. Its IUPAC name is alumane;3-benzylpentan-2-one.

Molecular Properties

Compound Namealumane;3-benzylpentan-2-one
PubChem CID174773852
Molecular FormulaC12H19AlO
Molecular Weight206.27 g/mol
Exact Mass206.13
IUPAC Namealumane;3-benzylpentan-2-one
SMILESCCC(Cc1ccccc1)C(C)=O.[AlH3]
InChIInChI=1S/C12H16O.Al.3H/c1-3-12(10(2)13)9-11-7-5-4-6-8-11;;;;/h4-8,12H,3,9H2,1-2H3;;;;
InChIKeySOMMGYWZXSLHDC-UHFFFAOYSA-N
XLogP1.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-benzylhexan-2-one
CID 12816361
CID 163877038
CID 163877038
3-benzylhexane-2,5-dione
CID 58379257
3-benzylpentane-2-thione
CID 134507494
(4R)-4-benzyl-3-oxohexanoic acid
CID 158205731
(3S)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]pentan-2-one
CID 101162883
3-benzyl-7-methyloctane-2,5-dione
CID 102193743
2-methylpropyl 2-benzylbutanoate
CID 163514703
(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
(3S)-3-chloro-4-phenylbutan-2-one
CID 93194172

Frequently Asked Questions

What is the IUPAC name of alumane;3-benzylpentan-2-one?
The IUPAC name of alumane;3-benzylpentan-2-one (CID 174773852) is alumane;3-benzylpentan-2-one.
What is the SMILES notation for alumane;3-benzylpentan-2-one?
The canonical SMILES for alumane;3-benzylpentan-2-one is CCC(Cc1ccccc1)C(C)=O.[AlH3].
What is the InChIKey of alumane;3-benzylpentan-2-one?
The InChIKey is SOMMGYWZXSLHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O.Al.3H/c1-3-12(10(2)13)9-11-7-5-4-6-8-11;;;;/h4-8,12H,3,9H2,1-2H3;;;;.
What are the key properties of alumane;3-benzylpentan-2-one?
alumane;3-benzylpentan-2-one has a molecular weight of 206.27 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;3-benzylpentan-2-one is sourced from PubChem (CID 174773852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).