benzene;cumene

C24H30 — CID 157215889

IUPACbenzene;cumene
SMILESCC(C)c1ccccc1.CC(C)c1ccccc1.c1ccccc1
InChIInChI=1S/2C9H12.C6H6/c2*1-8(2)9-6-4-3-5-7-9;1-2-4-6-5-3-1/h2*3-8H,1-2H3;1-6H
InChIKeyASKIZMNZBOKWDK-UHFFFAOYSA-N
MW318.50 g/mol
LogP7.31
Rot. Bonds2

About benzene;cumene

benzene;cumene (PubChem CID 157215889) has the molecular formula C24H30 and a molecular weight of 318.50 g/mol. Its IUPAC name is benzene;cumene.

Molecular Properties

Compound Namebenzene;cumene
PubChem CID157215889
Molecular FormulaC24H30
Molecular Weight318.50 g/mol
Exact Mass318.23
IUPAC Namebenzene;cumene
SMILESCC(C)c1ccccc1.CC(C)c1ccccc1.c1ccccc1
InChIInChI=1S/2C9H12.C6H6/c2*1-8(2)9-6-4-3-5-7-9;1-2-4-6-5-3-1/h2*3-8H,1-2H3;1-6H
InChIKeyASKIZMNZBOKWDK-UHFFFAOYSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

cumene
CID 161227923
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 benzene;cumene?
The IUPAC name of benzene;cumene (CID 157215889) is benzene;cumene.
What is the SMILES notation for benzene;cumene?
The canonical SMILES for benzene;cumene is CC(C)c1ccccc1.CC(C)c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;cumene?
The InChIKey is ASKIZMNZBOKWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12.C6H6/c2*1-8(2)9-6-4-3-5-7-9;1-2-4-6-5-3-1/h2*3-8H,1-2H3;1-6H.
What are the key properties of benzene;cumene?
benzene;cumene has a molecular weight of 318.50 g/mol, XLogP of 7.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cumene is sourced from PubChem (CID 157215889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).