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

C50H80O — CID 159437304

IUPACcumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;methanol
SMILESC.C.C.C.C.CC(C)c1ccccc1.CC(C)c1ccccc1.CCc1ccc(-c2ccc(CC)cc2)cc1.CCc1ccc(CC)cc1.CO
InChIInChI=1S/C16H18.C10H14.2C9H12.CH4O.5CH4/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;1-2;;;;;/h5-12H,3-4H2,1-2H3;5-8H,3-4H2,1-2H3;2*3-8H,1-2H3;2H,1H3;5*1H4
InChIKeyLRSUZKJJIISMRN-UHFFFAOYSA-N
MW697.19 g/mol
LogP15.70
Rot. Bonds7

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

cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;methanol (PubChem CID 159437304) has the molecular formula C50H80O and a molecular weight of 697.19 g/mol. Its IUPAC name is cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;methanol.

Molecular Properties

Compound Namecumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;methanol
PubChem CID159437304
Molecular FormulaC50H80O
Molecular Weight697.19 g/mol
Exact Mass696.62
IUPAC Namecumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;methanol
SMILESC.C.C.C.C.CC(C)c1ccccc1.CC(C)c1ccccc1.CCc1ccc(-c2ccc(CC)cc2)cc1.CCc1ccc(CC)cc1.CO
InChIInChI=1S/C16H18.C10H14.2C9H12.CH4O.5CH4/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;1-2;;;;;/h5-12H,3-4H2,1-2H3;5-8H,3-4H2,1-2H3;2*3-8H,1-2H3;2H,1H3;5*1H4
InChIKeyLRSUZKJJIISMRN-UHFFFAOYSA-N
XLogP15.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.19
LogP ≤ 515.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;phenol
CID 159077925
cumene;ethylbenzene;methane
CID 159529846
ethane;1-ethyl-4-(4-ethylphenyl)benzene;phenol;1-phenyl-4-propan-2-ylbenzene
CID 160505976
ethane;1-ethyl-4-(4-propan-2-ylphenyl)benzene
CID 143715376
ethane;1-ethyl-4-phenylbenzene;methane
CID 142852812
ethane;1-ethyl-4-propan-2-ylbenzene
CID 145053715
bicyclo[2.2.0]hexa-1,3,5-triene;ethylbenzene
CID 175075360
cumene;hydrogen peroxide
CID 21225480
1,4-bis(4-methylphenyl)benzene;cumene;ethylbenzene;bis(1-methylnaphthalene)
CID 166528356
acetylene;1-ethyl-4-phenylbenzene
CID 175126841
cumene;2-methylpropane;propane
CID 158125037
1-[4-(4-ethylphenyl)phenyl]ethanol
CID 139710223

Frequently Asked Questions

What is the IUPAC name of cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;methanol?
The IUPAC name of cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;methanol (CID 159437304) is cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;methanol.
What is the SMILES notation for cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;methanol?
The canonical SMILES for cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;methanol is C.C.C.C.C.CC(C)c1ccccc1.CC(C)c1ccccc1.CCc1ccc(-c2ccc(CC)cc2)cc1.CCc1ccc(CC)cc1.CO.
What is the InChIKey of cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;methanol?
The InChIKey is LRSUZKJJIISMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18.C10H14.2C9H12.CH4O.5CH4/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;1-2;;;;;/h5-12H,3-4H2,1-2H3;5-8H,3-4H2,1-2H3;2*3-8H,1-2H3;2H,1H3;5*1H4.
What are the key properties of cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;methanol?
cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;methanol has a molecular weight of 697.19 g/mol, XLogP of 15.70, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1,4-diethylbenzene;1-ethyl-4-(4-ethylphenyl)benzene;methane;methanol is sourced from PubChem (CID 159437304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).