cumene;1-propan-2-ylbicyclo[1.1.0]butane

C16H24 — CID 176998151

IUPACcumene;1-propan-2-ylbicyclo[1.1.0]butane
SMILESCC(C)C12CC1C2.CC(C)c1ccccc1
InChIInChI=1S/C9H12.C7H12/c1-8(2)9-6-4-3-5-7-9;1-5(2)7-3-6(7)4-7/h3-8H,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyWSDSJRSTYUKCPX-UHFFFAOYSA-N
MW216.37 g/mol
LogP4.86
Rot. Bonds2

About cumene;1-propan-2-ylbicyclo[1.1.0]butane

cumene;1-propan-2-ylbicyclo[1.1.0]butane (PubChem CID 176998151) has the molecular formula C16H24 and a molecular weight of 216.37 g/mol. Its IUPAC name is cumene;1-propan-2-ylbicyclo[1.1.0]butane.

Molecular Properties

Compound Namecumene;1-propan-2-ylbicyclo[1.1.0]butane
PubChem CID176998151
Molecular FormulaC16H24
Molecular Weight216.37 g/mol
Exact Mass216.19
IUPAC Namecumene;1-propan-2-ylbicyclo[1.1.0]butane
SMILESCC(C)C12CC1C2.CC(C)c1ccccc1
InChIInChI=1S/C9H12.C7H12/c1-8(2)9-6-4-3-5-7-9;1-5(2)7-3-6(7)4-7/h3-8H,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyWSDSJRSTYUKCPX-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of cumene;1-propan-2-ylbicyclo[1.1.0]butane?
The IUPAC name of cumene;1-propan-2-ylbicyclo[1.1.0]butane (CID 176998151) is cumene;1-propan-2-ylbicyclo[1.1.0]butane.
What is the SMILES notation for cumene;1-propan-2-ylbicyclo[1.1.0]butane?
The canonical SMILES for cumene;1-propan-2-ylbicyclo[1.1.0]butane is CC(C)C12CC1C2.CC(C)c1ccccc1.
What is the InChIKey of cumene;1-propan-2-ylbicyclo[1.1.0]butane?
The InChIKey is WSDSJRSTYUKCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C7H12/c1-8(2)9-6-4-3-5-7-9;1-5(2)7-3-6(7)4-7/h3-8H,1-2H3;5-6H,3-4H2,1-2H3.
What are the key properties of cumene;1-propan-2-ylbicyclo[1.1.0]butane?
cumene;1-propan-2-ylbicyclo[1.1.0]butane has a molecular weight of 216.37 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1-propan-2-ylbicyclo[1.1.0]butane is sourced from PubChem (CID 176998151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).