cumene

C36H48 — CID 161227923

IUPACcumene
SMILESCC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1
InChIInChI=1S/4C9H12/c4*1-8(2)9-6-4-3-5-7-9/h4*3-8H,1-2H3
InChIKeyUYJFNKOUYLVPNS-UHFFFAOYSA-N
MW480.78 g/mol
LogP11.24
Rot. Bonds4

About cumene

cumene (PubChem CID 161227923) has the molecular formula C36H48 and a molecular weight of 480.78 g/mol. Its IUPAC name is cumene.

Molecular Properties

Compound Namecumene
PubChem CID161227923
Molecular FormulaC36H48
Molecular Weight480.78 g/mol
Exact Mass480.38
IUPAC Namecumene
SMILESCC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1
InChIInChI=1S/4C9H12/c4*1-8(2)9-6-4-3-5-7-9/h4*3-8H,1-2H3
InChIKeyUYJFNKOUYLVPNS-UHFFFAOYSA-N
XLogP11.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.78
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze cumene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzene;cumene
CID 157215889
propan-2-ylcyclodecapentaene
CID 123508933
cumene;zinc
CID 159490121
cumene;hydrogen peroxide
CID 21225480
cumene;2-methylpropane
CID 90828344
cumene;ethane
CID 54306132
CID 160506105
CID 160506105
cumene;ethane;bis(2-methylpropane)
CID 161044029
cumene;methanethiol
CID 170640582
copper;cumene;manganese
CID 175691003
azane;cumene;hydrochloride
CID 175202155
cumene;ruthenium(2+);dichloride
CID 23094461

Frequently Asked Questions

What is the IUPAC name of cumene?
The IUPAC name of cumene (CID 161227923) is cumene.
What is the SMILES notation for cumene?
The canonical SMILES for cumene is CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.
What is the InChIKey of cumene?
The InChIKey is UYJFNKOUYLVPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H12/c4*1-8(2)9-6-4-3-5-7-9/h4*3-8H,1-2H3.
What are the key properties of cumene?
cumene has a molecular weight of 480.78 g/mol, XLogP of 11.24, 4 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 161227923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).