butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate

C112H176O7 — CID 158585618

About butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate

butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate (PubChem CID 158585618) has the molecular formula C112H176O7 and a molecular weight of 1634.63 g/mol. Its IUPAC name is butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate
• PubChem CID: 158585618
• Molecular Formula: C112H176O7
• Molecular Weight: 1634.63 g/mol
• Exact Mass: 1633.34
• IUPAC Name: butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.CC.CC.CC.CC.CC.CCC(C)(C)C(=O)Oc1ccc2ccccc2c1.CCC(C)(C)C(=O)Oc1ccccc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc2ccccc2c1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc2ccccc12.CCC(C)c1ccccc1.CCC(C)c1ccccc1O
• InChI: InChI=1S/C16H18O2.2C14H16.C12H16O2.3C10H14O.C10H14.5C2H6.6CH4/c1-4-16(2,3)15(17)18-14-10-9-12-7-5-6-8-13(12)11-14;1-3-11(2)13-10-6-8-12-7-4-5-9-14(12)13;1-3-11(2)13-9-8-12-6-4-5-7-14(12)10-13;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;1-3-8(2)9-6-4-5-7-10(9)11;1-3-9(2)10-7-5-4-6-8-10;5*1-2;;;;;;/h5-11H,4H2,1-3H3;2*4-11H,3H2,1-2H3;5-9H,4H2,1-3H3;3*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3;5*1-2H3;6*1H4
• InChIKey: HTUCJZAXWUCCOQ-UHFFFAOYSA-N
• XLogP: 36.78
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1634.63
LogP ≤ 5	36.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate?

The IUPAC name of butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate (CID 158585618) is butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate.

What is the SMILES notation for butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate?

The canonical SMILES for butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate is C.C.C.C.C.C.CC.CC.CC.CC.CC.CCC(C)(C)C(=O)Oc1ccc2ccccc2c1.CCC(C)(C)C(=O)Oc1ccccc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc2ccccc2c1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc2ccccc12.CCC(C)c1ccccc1.CCC(C)c1ccccc1O.

What is the InChIKey of butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate?

The InChIKey is HTUCJZAXWUCCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2.2C14H16.C12H16O2.3C10H14O.C10H14.5C2H6.6CH4/c1-4-16(2,3)15(17)18-14-10-9-12-7-5-6-8-13(12)11-14;1-3-11(2)13-10-6-8-12-7-4-5-9-14(12)13;1-3-11(2)13-9-8-12-6-4-5-7-14(12)10-13;1-4-12(2,3)11(13)14-10-8-6-5-7-9-10;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;1-3-8(2)9-6-4-5-7-10(9)11;1-3-9(2)10-7-5-4-6-8-10;5*1-2;;;;;;/h5-11H,4H2,1-3H3;2*4-11H,3H2,1-2H3;5-9H,4H2,1-3H3;3*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3;5*1-2H3;6*1H4.

What are the key properties of butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate?

butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate has a molecular weight of 1634.63 g/mol, XLogP of 36.78, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;2-butan-2-ylphenol;3-butan-2-ylphenol;4-butan-2-ylphenol;ethane;methane;naphthalen-2-yl 2,2-dimethylbutanoate;phenyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158585618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).