magnesium;ethene;5-phenylpent-1-en-3-ol;3-phenylpropanal;bromide

C22H27BrMgO2 — CID 162165297

IUPACmagnesium;ethene;5-phenylpent-1-en-3-ol;3-phenylpropanal;bromide
SMILESC=CC(O)CCc1ccccc1.O=CCCc1ccccc1.[Br-].[H][C-]=C.[Mg+2]
InChIInChI=1S/C11H14O.C9H10O.C2H3.BrH.Mg/c1-2-11(12)9-8-10-6-4-3-5-7-10;10-8-4-7-9-5-2-1-3-6-9;1-2;;/h2-7,11-12H,1,8-9H2;1-3,5-6,8H,4,7H2;1H,2H2;1H;/q;;-1;;+2/p-1
InChIKeyPYCCWRUAQJLZPQ-UHFFFAOYSA-M
MW427.67 g/mol
LogP1.21
Rot. Bonds7

About magnesium;ethene;5-phenylpent-1-en-3-ol;3-phenylpropanal;bromide

magnesium;ethene;5-phenylpent-1-en-3-ol;3-phenylpropanal;bromide (PubChem CID 162165297) has the molecular formula C22H27BrMgO2 and a molecular weight of 427.67 g/mol. Its IUPAC name is magnesium;ethene;5-phenylpent-1-en-3-ol;3-phenylpropanal;bromide.

Molecular Properties

Compound Namemagnesium;ethene;5-phenylpent-1-en-3-ol;3-phenylpropanal;bromide
PubChem CID162165297
Molecular FormulaC22H27BrMgO2
Molecular Weight427.67 g/mol
Exact Mass426.10
IUPAC Namemagnesium;ethene;5-phenylpent-1-en-3-ol;3-phenylpropanal;bromide
SMILESC=CC(O)CCc1ccccc1.O=CCCc1ccccc1.[Br-].[H][C-]=C.[Mg+2]
InChIInChI=1S/C11H14O.C9H10O.C2H3.BrH.Mg/c1-2-11(12)9-8-10-6-4-3-5-7-10;10-8-4-7-9-5-2-1-3-6-9;1-2;;/h2-7,11-12H,1,8-9H2;1-3,5-6,8H,4,7H2;1H,2H2;1H;/q;;-1;;+2/p-1
InChIKeyPYCCWRUAQJLZPQ-UHFFFAOYSA-M
XLogP1.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.67
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-methyl-1-phenylhex-5-en-3-ol
CID 177392866
(2R)-1-imino-4-phenylbutan-2-ol
CID 11333114
(4S)-4-methyl-1-phenylhex-5-en-3-ol
CID 12938739
5-hydroxy-7-phenylhept-1-en-3-one
CID 71376612
(3R,5R)-8-phenyloct-1-ene-3,5-diol
CID 118075336
hydrogen sulfite;3-phenylpropanal
CID 175194079
dimagnesium;(3-bromo-5-phenylpentyl)benzene;1,5-diphenylpentan-3-ol;ethylbenzene;methane;5-phenylpentylbenzene;3-phenylpropanal;dibromide
CID 158116491
(Z,3R)-1-phenylhex-4-en-3-ol
CID 129363881
(E,3R)-1,5-diphenylhex-4-en-3-ol
CID 15635013
3-ethenyl-6-phenylhexane-1,4-diol
CID 10513125
[(3R)-3-phenylpent-4-enyl]benzene
CID 134979381
(3R)-6-phenylmethoxyhex-1-en-3-ol
CID 23649849

Frequently Asked Questions

What is the IUPAC name of magnesium;ethene;5-phenylpent-1-en-3-ol;3-phenylpropanal;bromide?
The IUPAC name of magnesium;ethene;5-phenylpent-1-en-3-ol;3-phenylpropanal;bromide (CID 162165297) is magnesium;ethene;5-phenylpent-1-en-3-ol;3-phenylpropanal;bromide.
What is the SMILES notation for magnesium;ethene;5-phenylpent-1-en-3-ol;3-phenylpropanal;bromide?
The canonical SMILES for magnesium;ethene;5-phenylpent-1-en-3-ol;3-phenylpropanal;bromide is C=CC(O)CCc1ccccc1.O=CCCc1ccccc1.[Br-].[H][C-]=C.[Mg+2].
What is the InChIKey of magnesium;ethene;5-phenylpent-1-en-3-ol;3-phenylpropanal;bromide?
The InChIKey is PYCCWRUAQJLZPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O.C9H10O.C2H3.BrH.Mg/c1-2-11(12)9-8-10-6-4-3-5-7-10;10-8-4-7-9-5-2-1-3-6-9;1-2;;/h2-7,11-12H,1,8-9H2;1-3,5-6,8H,4,7H2;1H,2H2;1H;/q;;-1;;+2/p-1.
What are the key properties of magnesium;ethene;5-phenylpent-1-en-3-ol;3-phenylpropanal;bromide?
magnesium;ethene;5-phenylpent-1-en-3-ol;3-phenylpropanal;bromide has a molecular weight of 427.67 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;ethene;5-phenylpent-1-en-3-ol;3-phenylpropanal;bromide is sourced from PubChem (CID 162165297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).