cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;phenol

C82H100O6 — CID 159077925

IUPACcumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;phenol
SMILESC.C.CC(C)c1ccccc1.CC(C)c1ccccc1.CCc1ccc(-c2ccc(CC)cc2)cc1.CCc1ccc(CC)cc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C16H18.C10H14.2C9H12.6C6H6O.2CH4/c1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16;1-3-9-5-7-10(4-2)8-6-9;2*1-8(2)9-6-4-3-5-7-9;6*7-6-4-2-1-3-5-6;;/h5-12H,3-4H2,1-2H3;5-8H,3-4H2,1-2H3;2*3-8H,1-2H3;6*1-5,7H;2*1H4
InChIKeyKAMFNHCPUVDGDP-UHFFFAOYSA-N
MW1181.70 g/mol
LogP22.54
Rot. Bonds7

About cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;phenol

cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;phenol (PubChem CID 159077925) has the molecular formula C82H100O6 and a molecular weight of 1181.70 g/mol. Its IUPAC name is cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;phenol.

Molecular Properties

Compound Namecumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;phenol
PubChem CID159077925
Molecular FormulaC82H100O6
Molecular Weight1181.70 g/mol
Exact Mass1180.75
IUPAC Namecumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;phenol
SMILESC.C.CC(C)c1ccccc1.CC(C)c1ccccc1.CCc1ccc(-c2ccc(CC)cc2)cc1.CCc1ccc(CC)cc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C16H18.C10H14.2C9H12.6C6H6O.2CH4/c1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16;1-3-9-5-7-10(4-2)8-6-9;2*1-8(2)9-6-4-3-5-7-9;6*7-6-4-2-1-3-5-6;;/h5-12H,3-4H2,1-2H3;5-8H,3-4H2,1-2H3;2*3-8H,1-2H3;6*1-5,7H;2*1H4
InChIKeyKAMFNHCPUVDGDP-UHFFFAOYSA-N
XLogP22.54
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.70
LogP ≤ 522.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;1-ethyl-4-(4-ethylphenyl)benzene;phenol;1-phenyl-4-propan-2-ylbenzene
CID 160505976
cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;methanol
CID 159437304
cumene;ethylbenzene;methane
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ethane;phenol;1-phenyl-4-propan-2-ylbenzene
CID 159836751
ethane;1-ethyl-4-(4-propan-2-ylphenyl)benzene
CID 143715376
ethane;1-ethyl-4-phenylbenzene;methane
CID 142852812
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CID 159519915
ethane;1-ethyl-4-propan-2-ylbenzene
CID 145053715
bicyclo[2.2.0]hexa-1,3,5-triene;ethylbenzene
CID 175075360
1-bromo-4-ethylbenzene;phenol
CID 174859623
cumene;hydrogen peroxide
CID 21225480
1,4-bis(4-methylphenyl)benzene;cumene;ethylbenzene;bis(1-methylnaphthalene)
CID 166528356

Frequently Asked Questions

What is the IUPAC name of cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;phenol?
The IUPAC name of cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;phenol (CID 159077925) is cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;phenol.
What is the SMILES notation for cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;phenol?
The canonical SMILES for cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;phenol is C.C.CC(C)c1ccccc1.CC(C)c1ccccc1.CCc1ccc(-c2ccc(CC)cc2)cc1.CCc1ccc(CC)cc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;phenol?
The InChIKey is KAMFNHCPUVDGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18.C10H14.2C9H12.6C6H6O.2CH4/c1-3-13-5-9-15(10-6-13)16-11-7-14(4-2)8-12-16;1-3-9-5-7-10(4-2)8-6-9;2*1-8(2)9-6-4-3-5-7-9;6*7-6-4-2-1-3-5-6;;/h5-12H,3-4H2,1-2H3;5-8H,3-4H2,1-2H3;2*3-8H,1-2H3;6*1-5,7H;2*1H4.
What are the key properties of cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;phenol?
cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;phenol has a molecular weight of 1181.70 g/mol, XLogP of 22.54, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;phenol is sourced from PubChem (CID 159077925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).