2,2-dimethylbutane;3,3-dimethylbutanoic acid;3,3-dimethylbutan-1-ol;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;2,2-dimethylhexane;4,4-dimethyl-1-methylsulfanylpentane;4,4-dimethyl-1-methylsulfinylpentane;4,4-dimethyl-1-methylsulfonylpentane;2,2-dimethylpentane;4,4-dimethylpentan-1-ol;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropoxymethylbenzene;4-(2,2-dimethylpropoxymethyl)pyridine;1-methoxy-3,3-dimethylbutane;1-methoxy-4,4-dimethylpentane;1,1,1-trifluoro-3,3-dimethylbutane;2,2,4-trimethylpentane

C151H304F3NO13S3 — CID 161143660

About 2,2-dimethylbutane;3,3-dimethylbutanoic acid;3,3-dimethylbutan-1-ol;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;2,2-dimethylhexane;4,4-dimethyl-1-methylsulfanylpentane;4,4-dimethyl-1-methylsulfinylpentane;4,4-dimethyl-1-methylsulfonylpentane;2,2-dimethylpentane;4,4-dimethylpentan-1-ol;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropoxymethylbenzene;4-(2,2-dimethylpropoxymethyl)pyridine;1-methoxy-3,3-dimethylbutane;1-methoxy-4,4-dimethylpentane;1,1,1-trifluoro-3,3-dimethylbutane;2,2,4-trimethylpentane

2,2-dimethylbutane;3,3-dimethylbutanoic acid;3,3-dimethylbutan-1-ol;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;2,2-dimethylhexane;4,4-dimethyl-1-methylsulfanylpentane;4,4-dimethyl-1-methylsulfinylpentane;4,4-dimethyl-1-methylsulfonylpentane;2,2-dimethylpentane;4,4-dimethylpentan-1-ol;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropoxymethylbenzene;4-(2,2-dimethylpropoxymethyl)pyridine;1-methoxy-3,3-dimethylbutane;1-methoxy-4,4-dimethylpentane;1,1,1-trifluoro-3,3-dimethylbutane;2,2,4-trimethylpentane (PubChem CID 161143660) has the molecular formula C151H304F3NO13S3 and a molecular weight of 2495.28 g/mol. Its IUPAC name is 2,2-dimethylbutane;3,3-dimethylbutanoic acid;3,3-dimethylbutan-1-ol;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;2,2-dimethylhexane;4,4-dimethyl-1-methylsulfanylpentane;4,4-dimethyl-1-methylsulfinylpentane;4,4-dimethyl-1-methylsulfonylpentane;2,2-dimethylpentane;4,4-dimethylpentan-1-ol;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropoxymethylbenzene;4-(2,2-dimethylpropoxymethyl)pyridine;1-methoxy-3,3-dimethylbutane;1-methoxy-4,4-dimethylpentane;1,1,1-trifluoro-3,3-dimethylbutane;2,2,4-trimethylpentane.

Molecular Properties

• Compound Name: 2,2-dimethylbutane;3,3-dimethylbutanoic acid;3,3-dimethylbutan-1-ol;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;2,2-dimethylhexane;4,4-dimethyl-1-methylsulfanylpentane;4,4-dimethyl-1-methylsulfinylpentane;4,4-dimethyl-1-methylsulfonylpentane;2,2-dimethylpentane;4,4-dimethylpentan-1-ol;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropoxymethylbenzene;4-(2,2-dimethylpropoxymethyl)pyridine;1-methoxy-3,3-dimethylbutane;1-methoxy-4,4-dimethylpentane;1,1,1-trifluoro-3,3-dimethylbutane;2,2,4-trimethylpentane
• PubChem CID: 161143660
• Molecular Formula: C151H304F3NO13S3
• Molecular Weight: 2495.28 g/mol
• Exact Mass: 2493.23
• IUPAC Name: 2,2-dimethylbutane;3,3-dimethylbutanoic acid;3,3-dimethylbutan-1-ol;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;2,2-dimethylhexane;4,4-dimethyl-1-methylsulfanylpentane;4,4-dimethyl-1-methylsulfinylpentane;4,4-dimethyl-1-methylsulfonylpentane;2,2-dimethylpentane;4,4-dimethylpentan-1-ol;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropoxymethylbenzene;4-(2,2-dimethylpropoxymethyl)pyridine;1-methoxy-3,3-dimethylbutane;1-methoxy-4,4-dimethylpentane;1,1,1-trifluoro-3,3-dimethylbutane;2,2,4-trimethylpentane
• SMILES: CC(C)(C)C.CC(C)(C)CC(=O)O.CC(C)(C)CC(F)(F)F.CC(C)(C)CCCO.CC(C)(C)CCCS(C)(=O)=O.CC(C)(C)CCO.CC(C)(C)CCc1ccccc1.CC(C)(C)CO.CC(C)(C)COCc1ccccc1.CC(C)(C)COCc1ccncc1.CC(C)CC(C)(C)C.CCC(C)(C)C.CCCC(C)(C)C.CCCCC(C)(C)C.COCCC(C)(C)C.COCCCC(C)(C)C.COc1ccc(CCC(C)(C)C)cc1.CS(=O)CCCC(C)(C)C.CSCCCC(C)(C)C
• InChI: InChI=1S/C13H20O.C12H18O.C12H18.C11H17NO.C8H18O2S.C8H18OS.C8H18O.C8H18S.2C8H18.2C7H16O.C7H16.C6H11F3.C6H12O2.C6H14O.C6H14.C5H12O.C5H12/c1-13(2,3)10-9-11-5-7-12(14-4)8-6-11;1-12(2,3)10-13-9-11-7-5-4-6-8-11;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)9-13-8-10-4-6-12-7-5-10;1-8(2,3)6-5-7-11(4,9)10;1-8(2,3)6-5-7-10(4)9;2*1-8(2,3)6-5-7-9-4;1-7(2)6-8(3,4)5;1-5-6-7-8(2,3)4;1-7(2,3)5-6-8-4;1-7(2,3)5-4-6-8;1-5-6-7(2,3)4;1-5(2,3)4-6(7,8)9;1-6(2,3)4-5(7)8;1-6(2,3)4-5-7;1-5-6(2,3)4;1-5(2,3)4-6;1-5(2,3)4/h5-8H,9-10H2,1-4H3;4-8H,9-10H2,1-3H3;4-8H,9-10H2,1-3H3;4-7H,8-9H2,1-3H3;5-7H2,1-4H3;5-7H2,1-4H3;2*5-7H2,1-4H3;7H,6H2,1-5H3;5-7H2,1-4H3;5-6H2,1-4H3;8H,4-6H2,1-3H3;5-6H2,1-4H3;4H2,1-3H3;4H2,1-3H3,(H,7,8);7H,4-5H2,1-3H3;5H2,1-4H3;6H,4H2,1-3H3;1-4H3
• InChIKey: UNTSVRNAKFRIDY-UHFFFAOYSA-N
• XLogP: 47.35
• TPSA: 208.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2495.28
LogP ≤ 5	47.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutane;3,3-dimethylbutanoic acid;3,3-dimethylbutan-1-ol;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;2,2-dimethylhexane;4,4-dimethyl-1-methylsulfanylpentane;4,4-dimethyl-1-methylsulfinylpentane;4,4-dimethyl-1-methylsulfonylpentane;2,2-dimethylpentane;4,4-dimethylpentan-1-ol;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropoxymethylbenzene;4-(2,2-dimethylpropoxymethyl)pyridine;1-methoxy-3,3-dimethylbutane;1-methoxy-4,4-dimethylpentane;1,1,1-trifluoro-3,3-dimethylbutane;2,2,4-trimethylpentane?

The IUPAC name of 2,2-dimethylbutane;3,3-dimethylbutanoic acid;3,3-dimethylbutan-1-ol;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;2,2-dimethylhexane;4,4-dimethyl-1-methylsulfanylpentane;4,4-dimethyl-1-methylsulfinylpentane;4,4-dimethyl-1-methylsulfonylpentane;2,2-dimethylpentane;4,4-dimethylpentan-1-ol;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropoxymethylbenzene;4-(2,2-dimethylpropoxymethyl)pyridine;1-methoxy-3,3-dimethylbutane;1-methoxy-4,4-dimethylpentane;1,1,1-trifluoro-3,3-dimethylbutane;2,2,4-trimethylpentane (CID 161143660) is 2,2-dimethylbutane;3,3-dimethylbutanoic acid;3,3-dimethylbutan-1-ol;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;2,2-dimethylhexane;4,4-dimethyl-1-methylsulfanylpentane;4,4-dimethyl-1-methylsulfinylpentane;4,4-dimethyl-1-methylsulfonylpentane;2,2-dimethylpentane;4,4-dimethylpentan-1-ol;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropoxymethylbenzene;4-(2,2-dimethylpropoxymethyl)pyridine;1-methoxy-3,3-dimethylbutane;1-methoxy-4,4-dimethylpentane;1,1,1-trifluoro-3,3-dimethylbutane;2,2,4-trimethylpentane.

What is the SMILES notation for 2,2-dimethylbutane;3,3-dimethylbutanoic acid;3,3-dimethylbutan-1-ol;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;2,2-dimethylhexane;4,4-dimethyl-1-methylsulfanylpentane;4,4-dimethyl-1-methylsulfinylpentane;4,4-dimethyl-1-methylsulfonylpentane;2,2-dimethylpentane;4,4-dimethylpentan-1-ol;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropoxymethylbenzene;4-(2,2-dimethylpropoxymethyl)pyridine;1-methoxy-3,3-dimethylbutane;1-methoxy-4,4-dimethylpentane;1,1,1-trifluoro-3,3-dimethylbutane;2,2,4-trimethylpentane?

The canonical SMILES for 2,2-dimethylbutane;3,3-dimethylbutanoic acid;3,3-dimethylbutan-1-ol;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;2,2-dimethylhexane;4,4-dimethyl-1-methylsulfanylpentane;4,4-dimethyl-1-methylsulfinylpentane;4,4-dimethyl-1-methylsulfonylpentane;2,2-dimethylpentane;4,4-dimethylpentan-1-ol;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropoxymethylbenzene;4-(2,2-dimethylpropoxymethyl)pyridine;1-methoxy-3,3-dimethylbutane;1-methoxy-4,4-dimethylpentane;1,1,1-trifluoro-3,3-dimethylbutane;2,2,4-trimethylpentane is CC(C)(C)C.CC(C)(C)CC(=O)O.CC(C)(C)CC(F)(F)F.CC(C)(C)CCCO.CC(C)(C)CCCS(C)(=O)=O.CC(C)(C)CCO.CC(C)(C)CCc1ccccc1.CC(C)(C)CO.CC(C)(C)COCc1ccccc1.CC(C)(C)COCc1ccncc1.CC(C)CC(C)(C)C.CCC(C)(C)C.CCCC(C)(C)C.CCCCC(C)(C)C.COCCC(C)(C)C.COCCCC(C)(C)C.COc1ccc(CCC(C)(C)C)cc1.CS(=O)CCCC(C)(C)C.CSCCCC(C)(C)C.

What is the InChIKey of 2,2-dimethylbutane;3,3-dimethylbutanoic acid;3,3-dimethylbutan-1-ol;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;2,2-dimethylhexane;4,4-dimethyl-1-methylsulfanylpentane;4,4-dimethyl-1-methylsulfinylpentane;4,4-dimethyl-1-methylsulfonylpentane;2,2-dimethylpentane;4,4-dimethylpentan-1-ol;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropoxymethylbenzene;4-(2,2-dimethylpropoxymethyl)pyridine;1-methoxy-3,3-dimethylbutane;1-methoxy-4,4-dimethylpentane;1,1,1-trifluoro-3,3-dimethylbutane;2,2,4-trimethylpentane?

The InChIKey is UNTSVRNAKFRIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O.C12H18O.C12H18.C11H17NO.C8H18O2S.C8H18OS.C8H18O.C8H18S.2C8H18.2C7H16O.C7H16.C6H11F3.C6H12O2.C6H14O.C6H14.C5H12O.C5H12/c1-13(2,3)10-9-11-5-7-12(14-4)8-6-11;1-12(2,3)10-13-9-11-7-5-4-6-8-11;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)9-13-8-10-4-6-12-7-5-10;1-8(2,3)6-5-7-11(4,9)10;1-8(2,3)6-5-7-10(4)9;2*1-8(2,3)6-5-7-9-4;1-7(2)6-8(3,4)5;1-5-6-7-8(2,3)4;1-7(2,3)5-6-8-4;1-7(2,3)5-4-6-8;1-5-6-7(2,3)4;1-5(2,3)4-6(7,8)9;1-6(2,3)4-5(7)8;1-6(2,3)4-5-7;1-5-6(2,3)4;1-5(2,3)4-6;1-5(2,3)4/h5-8H,9-10H2,1-4H3;4-8H,9-10H2,1-3H3;4-8H,9-10H2,1-3H3;4-7H,8-9H2,1-3H3;5-7H2,1-4H3;5-7H2,1-4H3;2*5-7H2,1-4H3;7H,6H2,1-5H3;5-7H2,1-4H3;5-6H2,1-4H3;8H,4-6H2,1-3H3;5-6H2,1-4H3;4H2,1-3H3;4H2,1-3H3,(H,7,8);7H,4-5H2,1-3H3;5H2,1-4H3;6H,4H2,1-3H3;1-4H3.

What are the key properties of 2,2-dimethylbutane;3,3-dimethylbutanoic acid;3,3-dimethylbutan-1-ol;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;2,2-dimethylhexane;4,4-dimethyl-1-methylsulfanylpentane;4,4-dimethyl-1-methylsulfinylpentane;4,4-dimethyl-1-methylsulfonylpentane;2,2-dimethylpentane;4,4-dimethylpentan-1-ol;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropoxymethylbenzene;4-(2,2-dimethylpropoxymethyl)pyridine;1-methoxy-3,3-dimethylbutane;1-methoxy-4,4-dimethylpentane;1,1,1-trifluoro-3,3-dimethylbutane;2,2,4-trimethylpentane?

2,2-dimethylbutane;3,3-dimethylbutanoic acid;3,3-dimethylbutan-1-ol;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;2,2-dimethylhexane;4,4-dimethyl-1-methylsulfanylpentane;4,4-dimethyl-1-methylsulfinylpentane;4,4-dimethyl-1-methylsulfonylpentane;2,2-dimethylpentane;4,4-dimethylpentan-1-ol;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropoxymethylbenzene;4-(2,2-dimethylpropoxymethyl)pyridine;1-methoxy-3,3-dimethylbutane;1-methoxy-4,4-dimethylpentane;1,1,1-trifluoro-3,3-dimethylbutane;2,2,4-trimethylpentane has a molecular weight of 2495.28 g/mol, XLogP of 47.35, 33 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylbutane;3,3-dimethylbutanoic acid;3,3-dimethylbutan-1-ol;3,3-dimethylbutylbenzene;1-(3,3-dimethylbutyl)-4-methoxybenzene;2,2-dimethylhexane;4,4-dimethyl-1-methylsulfanylpentane;4,4-dimethyl-1-methylsulfinylpentane;4,4-dimethyl-1-methylsulfonylpentane;2,2-dimethylpentane;4,4-dimethylpentan-1-ol;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropoxymethylbenzene;4-(2,2-dimethylpropoxymethyl)pyridine;1-methoxy-3,3-dimethylbutane;1-methoxy-4,4-dimethylpentane;1,1,1-trifluoro-3,3-dimethylbutane;2,2,4-trimethylpentane is sourced from PubChem (CID 161143660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).