butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate

C18H24O2W2-2 — CID 159917104

IUPACbutan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate
SMILESC=Cc1cc[c-]cc1.CCC(C)c1cc[c-]cc1.O.O.[W].[W]
InChIInChI=1S/C10H13.C8H7.2H2O.2W/c1-3-9(2)10-7-5-4-6-8-10;1-2-8-6-4-3-5-7-8;;;;/h5-9H,3H2,1-2H3;2,4-7H,1H2;2*1H2;;/q2*-1;;;;
InChIKeyPPYXHVBRKCQSRU-UHFFFAOYSA-N
MW640.07 g/mol
LogP3.48
Rot. Bonds3

About butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate

butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate (PubChem CID 159917104) has the molecular formula C18H24O2W2-2 and a molecular weight of 640.07 g/mol. Its IUPAC name is butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate.

Molecular Properties

Compound Namebutan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate
PubChem CID159917104
Molecular FormulaC18H24O2W2-2
Molecular Weight640.07 g/mol
Exact Mass640.08
IUPAC Namebutan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate
SMILESC=Cc1cc[c-]cc1.CCC(C)c1cc[c-]cc1.O.O.[W].[W]
InChIInChI=1S/C10H13.C8H7.2H2O.2W/c1-3-9(2)10-7-5-4-6-8-10;1-2-8-6-4-3-5-7-8;;;;/h5-9H,3H2,1-2H3;2,4-7H,1H2;2*1H2;;/q2*-1;;;;
InChIKeyPPYXHVBRKCQSRU-UHFFFAOYSA-N
XLogP3.48
TPSA63.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.07
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 178004325
zinc;butan-2-ylbenzene;methane;propylbenzene;styrene
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CID 161464073
1-ethenyl-4-[1-[2-(4-ethenylphenyl)propoxy]propan-2-yl]benzene
CID 139791979
1-(4-ethenylphenyl)propan-1-ol
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1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
1-buta-1,3-dien-2-yl-4-butan-2-ylbenzene
CID 147431279
2-(4-ethenylphenyl)butanenitrile
CID 19430002
(E)-3-(4-butan-2-ylphenyl)prop-2-en-1-amine
CID 82281241
1-ethenyl-4-propan-2-ylbenzene;1-ethyl-4-methylbenzene;hydrate
CID 142132949
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CID 22475803

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate?
The IUPAC name of butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate (CID 159917104) is butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate.
What is the SMILES notation for butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate?
The canonical SMILES for butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate is C=Cc1cc[c-]cc1.CCC(C)c1cc[c-]cc1.O.O.[W].[W].
What is the InChIKey of butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate?
The InChIKey is PPYXHVBRKCQSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13.C8H7.2H2O.2W/c1-3-9(2)10-7-5-4-6-8-10;1-2-8-6-4-3-5-7-8;;;;/h5-9H,3H2,1-2H3;2,4-7H,1H2;2*1H2;;/q2*-1;;;;.
What are the key properties of butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate?
butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate has a molecular weight of 640.07 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;ethenylbenzene;tungsten;dihydrate is sourced from PubChem (CID 159917104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).