cumene

C9H12 — CID 7406

IUPACcumene
SMILESCC(C)c1ccccc1
InChIInChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyRWGFKTVRMDUZSP-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.81
Rot. Bonds1

About cumene

cumene (PubChem CID 7406) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is cumene.

Molecular Properties

Compound Namecumene
PubChem CID7406
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Namecumene
SMILESCC(C)c1ccccc1
InChIInChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyRWGFKTVRMDUZSP-UHFFFAOYSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Biphenyl
CID 7095
Toluene
CID 1140
O-Xylene
CID 7237
Alpha-Methylstyrene
CID 7407
Ethylbenzene
CID 7500
Styrene
CID 7501
M-Xylene
CID 7929
P-Xylene
CID 7809
Tetralin
CID 8404
P-Cymene
CID 7463
Indene
CID 7219
1,2,4-Trimethylbenzene
CID 7247

Frequently Asked Questions

What is the IUPAC name of cumene?
The IUPAC name of cumene (CID 7406) is cumene.
What is the SMILES notation for cumene?
The canonical SMILES for cumene is CC(C)c1ccccc1.
What is the InChIKey of cumene?
The InChIKey is RWGFKTVRMDUZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of cumene?
cumene has a molecular weight of 120.19 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cumene is sourced from PubChem (CID 7406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).