butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate

C46H80O6 — CID 159004277

IUPACbutan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate
SMILESCCC(C)(C)c1ccccc1.CCC(C)C(=O)OC.CCC(C)c1ccccc1.CCCCOC(=O)C(C)(C)CC.CCCCOC(=O)C(C)CC
InChIInChI=1S/C11H16.C10H20O2.C10H14.C9H18O2.C6H12O2/c1-4-11(2,3)10-8-6-5-7-9-10;1-5-7-8-12-9(11)10(3,4)6-2;1-3-9(2)10-7-5-4-6-8-10;1-4-6-7-11-9(10)8(3)5-2;1-4-5(2)6(7)8-3/h5-9H,4H2,1-3H3;5-8H2,1-4H3;4-9H,3H2,1-2H3;8H,4-7H2,1-3H3;5H,4H2,1-3H3
InChIKeyJRSLCSUHTJLCKG-UHFFFAOYSA-N
MW729.14 g/mol
LogP12.92
Rot. Bonds16

About butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate

butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate (PubChem CID 159004277) has the molecular formula C46H80O6 and a molecular weight of 729.14 g/mol. Its IUPAC name is butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate.

Molecular Properties

Compound Namebutan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate
PubChem CID159004277
Molecular FormulaC46H80O6
Molecular Weight729.14 g/mol
Exact Mass728.60
IUPAC Namebutan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate
SMILESCCC(C)(C)c1ccccc1.CCC(C)C(=O)OC.CCC(C)c1ccccc1.CCCCOC(=O)C(C)(C)CC.CCCCOC(=O)C(C)CC
InChIInChI=1S/C11H16.C10H20O2.C10H14.C9H18O2.C6H12O2/c1-4-11(2,3)10-8-6-5-7-9-10;1-5-7-8-12-9(11)10(3,4)6-2;1-3-9(2)10-7-5-4-6-8-10;1-4-6-7-11-9(10)8(3)5-2;1-4-5(2)6(7)8-3/h5-9H,4H2,1-3H3;5-8H2,1-4H3;4-9H,3H2,1-2H3;8H,4-7H2,1-3H3;5H,4H2,1-3H3
InChIKeyJRSLCSUHTJLCKG-UHFFFAOYSA-N
XLogP12.92
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.14
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
CID 161204608
butan-2-ylbenzene;2-ethylhexyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;methyl 2,2-dimethylbutanoate
CID 158088713
butan-2-ylbenzene;butyl 2-methylbutanoate;tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);N-[3-(dimethylamino)propyl]-2-methylbutanamide;2-ethylhexyl 2-methylbutanoate;ethyl 2-methylbutanoate;hexyl 2-methylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methylbutanamide
CID 159185914
trisodium;tris(butan-2-ylbenzene);tris(butyl 2-methylbutanoate);N-(2-hydroxyethyl)-2-methylbutanamide;tris(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)
CID 158707566
butyl 2,2-dimethyl-3-(1-phenylethylsulfanyl)propanoate
CID 176571481
4-butan-2-ylbenzonitrile;2-cyanoethyl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)benzonitrile
CID 160895652
butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 157382303
tris(1-butan-2-yl-4-tert-butylbenzene);bis(1-tert-butyl-4-(2-methylbutan-2-yl)benzene);2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-methylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2,2-dimethylbutanoate;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl 2-methylbutanoate;methane;2,2,3,3,4,4,5,5-octafluoropentyl 2-methylbutanoate
CID 158723172
hexakis(butan-2-ylbenzene);1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);2-hydroxypropyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 158615530
5-O-butyl 1-O-methyl 2,4-dimethyl-2-(6-methyl-2,2,4-triphenyloctyl)pentanedioate
CID 158276501
disodium;[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate;2,2-dimethylbutanoic acid;2-hydroxyethyl 2-methylbutanoate;[2-hydroxy-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylbutanoate;methane;bis(methyl 2-methylbutanoate);bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)
CID 159816324
cyclobutane;4-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;methyl 2-methylbutanoate;1,1,2,2-tetrafluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate;1,1,2,2-tetrafluoro-5-(2-methylbutanoyloxy)pentane-1-sulfonate;1,1,2,2-tetrafluoropropane-1-sulfonate;pentakis(triphenylsulfanium)
CID 161206210

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate?
The IUPAC name of butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate (CID 159004277) is butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate.
What is the SMILES notation for butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate?
The canonical SMILES for butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate is CCC(C)(C)c1ccccc1.CCC(C)C(=O)OC.CCC(C)c1ccccc1.CCCCOC(=O)C(C)(C)CC.CCCCOC(=O)C(C)CC.
What is the InChIKey of butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate?
The InChIKey is JRSLCSUHTJLCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C10H20O2.C10H14.C9H18O2.C6H12O2/c1-4-11(2,3)10-8-6-5-7-9-10;1-5-7-8-12-9(11)10(3,4)6-2;1-3-9(2)10-7-5-4-6-8-10;1-4-6-7-11-9(10)8(3)5-2;1-4-5(2)6(7)8-3/h5-9H,4H2,1-3H3;5-8H2,1-4H3;4-9H,3H2,1-2H3;8H,4-7H2,1-3H3;5H,4H2,1-3H3.
What are the key properties of butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate?
butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate has a molecular weight of 729.14 g/mol, XLogP of 12.92, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate is sourced from PubChem (CID 159004277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).