acetic acid;1,4-bis(2,2-dimethylpropyl)benzene;1-tert-butyl-4-(4-tert-butylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenoxy]benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenyl]benzene;methane

C85H124O5 — CID 159068746

IUPACacetic acid;1,4-bis(2,2-dimethylpropyl)benzene;1-tert-butyl-4-(4-tert-butylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenoxy]benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenyl]benzene;methane
SMILESC.CC(=O)O.CC(=O)O.CC(C)(C)Cc1ccc(-c2ccc(CC(C)(C)C)cc2)cc1.CC(C)(C)Cc1ccc(CC(C)(C)C)cc1.CC(C)(C)Cc1ccc(Oc2ccc(CC(C)(C)C)cc2)cc1.CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H30O.C22H30.C20H26.C16H26.2C2H4O2.CH4/c1-21(2,3)15-17-7-11-19(12-8-17)23-20-13-9-18(10-14-20)16-22(4,5)6;1-21(2,3)15-17-7-11-19(12-8-17)20-13-9-18(10-14-20)16-22(4,5)6;1-19(2,3)17-11-7-15(8-12-17)16-9-13-18(14-10-16)20(4,5)6;1-15(2,3)11-13-7-9-14(10-8-13)12-16(4,5)6;2*1-2(3)4;/h7-14H,15-16H2,1-6H3;7-14H,15-16H2,1-6H3;7-14H,1-6H3;7-10H,11-12H2,1-6H3;2*1H3,(H,3,4);1H4
InChIKeyXCDKQLYPIXWFGP-UHFFFAOYSA-N
MW1225.92 g/mol
LogP24.82
Rot. Bonds10

About acetic acid;1,4-bis(2,2-dimethylpropyl)benzene;1-tert-butyl-4-(4-tert-butylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenoxy]benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenyl]benzene;methane

acetic acid;1,4-bis(2,2-dimethylpropyl)benzene;1-tert-butyl-4-(4-tert-butylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenoxy]benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenyl]benzene;methane (PubChem CID 159068746) has the molecular formula C85H124O5 and a molecular weight of 1225.92 g/mol. Its IUPAC name is acetic acid;1,4-bis(2,2-dimethylpropyl)benzene;1-tert-butyl-4-(4-tert-butylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenoxy]benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenyl]benzene;methane.

Molecular Properties

Compound Nameacetic acid;1,4-bis(2,2-dimethylpropyl)benzene;1-tert-butyl-4-(4-tert-butylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenoxy]benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenyl]benzene;methane
PubChem CID159068746
Molecular FormulaC85H124O5
Molecular Weight1225.92 g/mol
Exact Mass1224.94
IUPAC Nameacetic acid;1,4-bis(2,2-dimethylpropyl)benzene;1-tert-butyl-4-(4-tert-butylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenoxy]benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenyl]benzene;methane
SMILESC.CC(=O)O.CC(=O)O.CC(C)(C)Cc1ccc(-c2ccc(CC(C)(C)C)cc2)cc1.CC(C)(C)Cc1ccc(CC(C)(C)C)cc1.CC(C)(C)Cc1ccc(Oc2ccc(CC(C)(C)C)cc2)cc1.CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H30O.C22H30.C20H26.C16H26.2C2H4O2.CH4/c1-21(2,3)15-17-7-11-19(12-8-17)23-20-13-9-18(10-14-20)16-22(4,5)6;1-21(2,3)15-17-7-11-19(12-8-17)20-13-9-18(10-14-20)16-22(4,5)6;1-19(2,3)17-11-7-15(8-12-17)16-9-13-18(14-10-16)20(4,5)6;1-15(2,3)11-13-7-9-14(10-8-13)12-16(4,5)6;2*1-2(3)4;/h7-14H,15-16H2,1-6H3;7-14H,15-16H2,1-6H3;7-14H,1-6H3;7-10H,11-12H2,1-6H3;2*1H3,(H,3,4);1H4
InChIKeyXCDKQLYPIXWFGP-UHFFFAOYSA-N
XLogP24.82
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.92
LogP ≤ 524.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze acetic acid;1,4-bis(2,2-dimethylpropyl)benzene;1-tert-butyl-4-(4-tert-butylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenoxy]benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenyl]benzene;methane with MolForge

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Related Compounds

(E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 89139566
1-(2,2-dimethylpropyl)-4-phenylbenzene
CID 23381564
(4-tert-butylphenyl)-[4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenoxy]benzoyl]phenyl]methanone
CID 162436505
bis[4-(4-tert-butylphenoxy)phenyl]methanone
CID 130415299
1-(2,2-dimethylpropyl)-4-[4-(2-methylpropyl)phenoxy]benzene
CID 126736482
3-(4-tert-butylphenyl)-2,2-dimethyl-1-(4-phenylphenyl)propan-1-one
CID 100928850
2-[(4-tert-butylphenyl)methyl]-2-ethylbutanoic acid
CID 63402911
1-[4-(2,2-dimethylpropyl)phenyl]ethanone
CID 20645073
1-[4-[4-(4-tert-butylphenoxy)phenoxy]phenyl]-2,2-dimethylpropan-1-one
CID 20643573
[4-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]phenyl]phenyl]oxidanium
CID 143174606
4-[4-(4-tert-butylphenoxy)phenoxy]phenol
CID 143727417
3-(4-ethylphenyl)-2-methyl-2-(4-phenoxyphenoxy)propanoic acid
CID 10714560

Frequently Asked Questions

What is the IUPAC name of acetic acid;1,4-bis(2,2-dimethylpropyl)benzene;1-tert-butyl-4-(4-tert-butylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenoxy]benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenyl]benzene;methane?
The IUPAC name of acetic acid;1,4-bis(2,2-dimethylpropyl)benzene;1-tert-butyl-4-(4-tert-butylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenoxy]benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenyl]benzene;methane (CID 159068746) is acetic acid;1,4-bis(2,2-dimethylpropyl)benzene;1-tert-butyl-4-(4-tert-butylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenoxy]benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenyl]benzene;methane.
What is the SMILES notation for acetic acid;1,4-bis(2,2-dimethylpropyl)benzene;1-tert-butyl-4-(4-tert-butylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenoxy]benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenyl]benzene;methane?
The canonical SMILES for acetic acid;1,4-bis(2,2-dimethylpropyl)benzene;1-tert-butyl-4-(4-tert-butylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenoxy]benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenyl]benzene;methane is C.CC(=O)O.CC(=O)O.CC(C)(C)Cc1ccc(-c2ccc(CC(C)(C)C)cc2)cc1.CC(C)(C)Cc1ccc(CC(C)(C)C)cc1.CC(C)(C)Cc1ccc(Oc2ccc(CC(C)(C)C)cc2)cc1.CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of acetic acid;1,4-bis(2,2-dimethylpropyl)benzene;1-tert-butyl-4-(4-tert-butylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenoxy]benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenyl]benzene;methane?
The InChIKey is XCDKQLYPIXWFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O.C22H30.C20H26.C16H26.2C2H4O2.CH4/c1-21(2,3)15-17-7-11-19(12-8-17)23-20-13-9-18(10-14-20)16-22(4,5)6;1-21(2,3)15-17-7-11-19(12-8-17)20-13-9-18(10-14-20)16-22(4,5)6;1-19(2,3)17-11-7-15(8-12-17)16-9-13-18(14-10-16)20(4,5)6;1-15(2,3)11-13-7-9-14(10-8-13)12-16(4,5)6;2*1-2(3)4;/h7-14H,15-16H2,1-6H3;7-14H,15-16H2,1-6H3;7-14H,1-6H3;7-10H,11-12H2,1-6H3;2*1H3,(H,3,4);1H4.
What are the key properties of acetic acid;1,4-bis(2,2-dimethylpropyl)benzene;1-tert-butyl-4-(4-tert-butylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenoxy]benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenyl]benzene;methane?
acetic acid;1,4-bis(2,2-dimethylpropyl)benzene;1-tert-butyl-4-(4-tert-butylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenoxy]benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenyl]benzene;methane has a molecular weight of 1225.92 g/mol, XLogP of 24.82, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,4-bis(2,2-dimethylpropyl)benzene;1-tert-butyl-4-(4-tert-butylphenyl)benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenoxy]benzene;1-(2,2-dimethylpropyl)-4-[4-(2,2-dimethylpropyl)phenyl]benzene;methane is sourced from PubChem (CID 159068746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).