cumene;2-methylpropane;propane

C16H30 — CID 158125037

IUPACcumene;2-methylpropane;propane
SMILESCC(C)C.CC(C)c1ccccc1.CCC
InChIInChI=1S/C9H12.C4H10.C3H8/c1-8(2)9-6-4-3-5-7-9;1-4(2)3;1-3-2/h3-8H,1-2H3;4H,1-3H3;3H2,1-2H3
InChIKeyFSBJERJMANKULY-UHFFFAOYSA-N
MW222.42 g/mol
LogP5.89
Rot. Bonds1

About cumene;2-methylpropane;propane

cumene;2-methylpropane;propane (PubChem CID 158125037) has the molecular formula C16H30 and a molecular weight of 222.42 g/mol. Its IUPAC name is cumene;2-methylpropane;propane.

Molecular Properties

Compound Namecumene;2-methylpropane;propane
PubChem CID158125037
Molecular FormulaC16H30
Molecular Weight222.42 g/mol
Exact Mass222.23
IUPAC Namecumene;2-methylpropane;propane
SMILESCC(C)C.CC(C)c1ccccc1.CCC
InChIInChI=1S/C9H12.C4H10.C3H8/c1-8(2)9-6-4-3-5-7-9;1-4(2)3;1-3-2/h3-8H,1-2H3;4H,1-3H3;3H2,1-2H3
InChIKeyFSBJERJMANKULY-UHFFFAOYSA-N
XLogP5.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.42
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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cumene;ethane
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CID 159310434
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Frequently Asked Questions

What is the IUPAC name of cumene;2-methylpropane;propane?
The IUPAC name of cumene;2-methylpropane;propane (CID 158125037) is cumene;2-methylpropane;propane.
What is the SMILES notation for cumene;2-methylpropane;propane?
The canonical SMILES for cumene;2-methylpropane;propane is CC(C)C.CC(C)c1ccccc1.CCC.
What is the InChIKey of cumene;2-methylpropane;propane?
The InChIKey is FSBJERJMANKULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C4H10.C3H8/c1-8(2)9-6-4-3-5-7-9;1-4(2)3;1-3-2/h3-8H,1-2H3;4H,1-3H3;3H2,1-2H3.
What are the key properties of cumene;2-methylpropane;propane?
cumene;2-methylpropane;propane has a molecular weight of 222.42 g/mol, XLogP of 5.89, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;2-methylpropane;propane is sourced from PubChem (CID 158125037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).