cumene;2-methylpropane

C13H22 — CID 90828344

IUPACcumene;2-methylpropane
SMILESCC(C)C.CC(C)c1ccccc1
InChIInChI=1S/C9H12.C4H10/c1-8(2)9-6-4-3-5-7-9;1-4(2)3/h3-8H,1-2H3;4H,1-3H3
InChIKeyVUFSLUBVLWQERW-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.47
Rot. Bonds1

About cumene;2-methylpropane

cumene;2-methylpropane (PubChem CID 90828344) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is cumene;2-methylpropane.

Molecular Properties

Compound Namecumene;2-methylpropane
PubChem CID90828344
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Namecumene;2-methylpropane
SMILESCC(C)C.CC(C)c1ccccc1
InChIInChI=1S/C9H12.C4H10/c1-8(2)9-6-4-3-5-7-9;1-4(2)3/h3-8H,1-2H3;4H,1-3H3
InChIKeyVUFSLUBVLWQERW-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

cumene;ethane;bis(2-methylpropane)
CID 161044029
benzene;cumene
CID 157215889
cumene
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CID 123508933
cumene;zinc
CID 159490121
cumene;hydrogen peroxide
CID 21225480
cumene;ethane
CID 54306132
cumene;2-methylpropane;propane
CID 158125037
CID 159310434
CID 159310434
CID 160506105
CID 160506105
cumene;methanethiol
CID 170640582
copper;cumene;manganese
CID 175691003

Frequently Asked Questions

What is the IUPAC name of cumene;2-methylpropane?
The IUPAC name of cumene;2-methylpropane (CID 90828344) is cumene;2-methylpropane.
What is the SMILES notation for cumene;2-methylpropane?
The canonical SMILES for cumene;2-methylpropane is CC(C)C.CC(C)c1ccccc1.
What is the InChIKey of cumene;2-methylpropane?
The InChIKey is VUFSLUBVLWQERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C4H10/c1-8(2)9-6-4-3-5-7-9;1-4(2)3/h3-8H,1-2H3;4H,1-3H3.
What are the key properties of cumene;2-methylpropane?
cumene;2-methylpropane has a molecular weight of 178.32 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;2-methylpropane is sourced from PubChem (CID 90828344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).