1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane;1,2,3-trimethyl-5-propan-2-ylbenzene

C77H108F2O4 — CID 158972720

About 1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane;1,2,3-trimethyl-5-propan-2-ylbenzene

1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane;1,2,3-trimethyl-5-propan-2-ylbenzene (PubChem CID 158972720) has the molecular formula C77H108F2O4 and a molecular weight of 1135.70 g/mol. Its IUPAC name is 1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane;1,2,3-trimethyl-5-propan-2-ylbenzene.

Molecular Properties

• Compound Name: 1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane;1,2,3-trimethyl-5-propan-2-ylbenzene
• PubChem CID: 158972720
• Molecular Formula: C77H108F2O4
• Molecular Weight: 1135.70 g/mol
• Exact Mass: 1134.82
• IUPAC Name: 1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane;1,2,3-trimethyl-5-propan-2-ylbenzene
• SMILES: CC(C)c1cc(O)ccc1F.CC(C)c1ccc(OC2CCOCC2)cc1.Cc1cc(C(C)C)cc(C)c1C.Cc1cc(C(C)C)ccc1F.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1O.Cc1cccc(C(C)C)c1C
• InChI: InChI=1S/C14H20O2.C12H18.2C11H16.C10H13F.C10H14O.C9H11FO/c1-11(2)12-3-5-13(6-4-12)16-14-7-9-15-10-8-14;1-8(2)12-6-9(3)11(5)10(4)7-12;1-8(2)11-6-5-9(3)10(4)7-11;1-8(2)11-7-5-6-9(3)10(11)4;1-7(2)9-4-5-10(11)8(3)6-9;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-5-7(11)3-4-9(8)10/h3-6,11,14H,7-10H2,1-2H3;6-8H,1-5H3;2*5-8H,1-4H3;4-7H,1-3H3;4-7,11H,1-3H3;3-6,11H,1-2H3
• InChIKey: JOACKTKMEUYZSL-UHFFFAOYSA-N
• XLogP: 22.69
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.70
LogP ≤ 5	22.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane;1,2,3-trimethyl-5-propan-2-ylbenzene?

The IUPAC name of 1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane;1,2,3-trimethyl-5-propan-2-ylbenzene (CID 158972720) is 1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane;1,2,3-trimethyl-5-propan-2-ylbenzene.

What is the SMILES notation for 1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane;1,2,3-trimethyl-5-propan-2-ylbenzene?

The canonical SMILES for 1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane;1,2,3-trimethyl-5-propan-2-ylbenzene is CC(C)c1cc(O)ccc1F.CC(C)c1ccc(OC2CCOCC2)cc1.Cc1cc(C(C)C)cc(C)c1C.Cc1cc(C(C)C)ccc1F.Cc1ccc(C(C)C)cc1C.Cc1ccc(C(C)C)cc1O.Cc1cccc(C(C)C)c1C.

What is the InChIKey of 1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane;1,2,3-trimethyl-5-propan-2-ylbenzene?

The InChIKey is JOACKTKMEUYZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C12H18.2C11H16.C10H13F.C10H14O.C9H11FO/c1-11(2)12-3-5-13(6-4-12)16-14-7-9-15-10-8-14;1-8(2)12-6-9(3)11(5)10(4)7-12;1-8(2)11-6-5-9(3)10(4)7-11;1-8(2)11-7-5-6-9(3)10(11)4;1-7(2)9-4-5-10(11)8(3)6-9;1-7(2)9-5-4-8(3)10(11)6-9;1-6(2)8-5-7(11)3-4-9(8)10/h3-6,11,14H,7-10H2,1-2H3;6-8H,1-5H3;2*5-8H,1-4H3;4-7H,1-3H3;4-7,11H,1-3H3;3-6,11H,1-2H3.

What are the key properties of 1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane;1,2,3-trimethyl-5-propan-2-ylbenzene?

1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane;1,2,3-trimethyl-5-propan-2-ylbenzene has a molecular weight of 1135.70 g/mol, XLogP of 22.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethyl-3-propan-2-ylbenzene;1,2-dimethyl-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-3-propan-2-ylphenol;2-methyl-5-propan-2-ylphenol;4-(4-propan-2-ylphenoxy)oxane;1,2,3-trimethyl-5-propan-2-ylbenzene is sourced from PubChem (CID 158972720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).