butan-2-ylbenzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1-ethoxyethyl 4-(2-methylbutan-2-yl)benzoate;methane;molecular hydrogen;oxiran-2-ylmethyl 2,2-dimethylbutanoate

C51H80O6 — CID 161050991

IUPACbutan-2-ylbenzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1-ethoxyethyl 4-(2-methylbutan-2-yl)benzoate;methane;molecular hydrogen;oxiran-2-ylmethyl 2,2-dimethylbutanoate
SMILESC.C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OCC1CO1.CCC(C)c1ccccc1.CCOC(C)OC(=O)c1ccc(C(C)(C)CC)cc1.[H][H].[H][H]
InChIInChI=1S/C16H24O3.C14H14.C10H14.C9H16O3.2CH4.2H2/c1-6-16(4,5)14-10-8-13(9-11-14)15(17)19-12(3)18-7-2;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-3-9(2)10-7-5-4-6-8-10;1-4-9(2,3)8(10)12-6-7-5-11-7;;;;/h8-12H,6-7H2,1-5H3;3-10H,1-2H3;4-9H,3H2,1-2H3;7H,4-6H2,1-3H3;2*1H4;2*1H
InChIKeyUCDDIBVQEOLAQY-UHFFFAOYSA-N
MW789.20 g/mol
LogP14.30
Rot. Bonds12

About butan-2-ylbenzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1-ethoxyethyl 4-(2-methylbutan-2-yl)benzoate;methane;molecular hydrogen;oxiran-2-ylmethyl 2,2-dimethylbutanoate

butan-2-ylbenzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1-ethoxyethyl 4-(2-methylbutan-2-yl)benzoate;methane;molecular hydrogen;oxiran-2-ylmethyl 2,2-dimethylbutanoate (PubChem CID 161050991) has the molecular formula C51H80O6 and a molecular weight of 789.20 g/mol. Its IUPAC name is butan-2-ylbenzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1-ethoxyethyl 4-(2-methylbutan-2-yl)benzoate;methane;molecular hydrogen;oxiran-2-ylmethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebutan-2-ylbenzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1-ethoxyethyl 4-(2-methylbutan-2-yl)benzoate;methane;molecular hydrogen;oxiran-2-ylmethyl 2,2-dimethylbutanoate
PubChem CID161050991
Molecular FormulaC51H80O6
Molecular Weight789.20 g/mol
Exact Mass788.60
IUPAC Namebutan-2-ylbenzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1-ethoxyethyl 4-(2-methylbutan-2-yl)benzoate;methane;molecular hydrogen;oxiran-2-ylmethyl 2,2-dimethylbutanoate
SMILESC.C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OCC1CO1.CCC(C)c1ccccc1.CCOC(C)OC(=O)c1ccc(C(C)(C)CC)cc1.[H][H].[H][H]
InChIInChI=1S/C16H24O3.C14H14.C10H14.C9H16O3.2CH4.2H2/c1-6-16(4,5)14-10-8-13(9-11-14)15(17)19-12(3)18-7-2;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-3-9(2)10-7-5-4-6-8-10;1-4-9(2,3)8(10)12-6-7-5-11-7;;;;/h8-12H,6-7H2,1-5H3;3-10H,1-2H3;4-9H,3H2,1-2H3;7H,4-6H2,1-3H3;2*1H4;2*1H
InChIKeyUCDDIBVQEOLAQY-UHFFFAOYSA-N
XLogP14.30
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.20
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze butan-2-ylbenzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1-ethoxyethyl 4-(2-methylbutan-2-yl)benzoate;methane;molecular hydrogen;oxiran-2-ylmethyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

9-butan-2-ylcarbazole;2-butan-2-ylnaphthalene;bis(1-butoxyethyl 2,2-dimethylbutanoate);1-butoxyethyl 4-(2-methylbutan-2-yl)benzoate;1,2-dimethyl-1,2-dihydroacenaphthylene;methane;oxetan-3-ylmethyl 2,2-dimethylbutanoate;tris(oxiran-2-ylmethyl 2,2-dimethylbutanoate);1-phenoxyethyl 2,2-dimethylbutanoate
CID 157422345
butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 157382303
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
6-butan-2-ylnaphthalen-2-ol;1,2-dihydroacenaphthylen-1-yl 2,2-dimethylbutanoate;1,2-dimethyl-1,2-dihydroacenaphthylene
CID 158055740
butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate
CID 159004277
2-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxyethyl 2,2-dimethylbutanoate;butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate
CID 162030037
4-butan-2-ylbenzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)benzenesulfonate);1,2-dimethyl-1,2-dihydroacenaphthylene;tris((4-hydroxyphenyl) 2,2-dimethylbutanoate);bis(10-phenylphenoxathiin-10-ium);triphenylsulfanium
CID 161354914
butan-2-ylbenzene;2-butan-2-ylnaphthalene;hexakis(4-butan-2-ylphenol);1-butan-2-yl-4-phenylbenzene;1-butan-2-yl-4-phenylmethoxybenzene;(4-butan-2-ylphenyl) naphthalene-2-carboxylate;pentakis(1,2-dimethyl-1,2-dihydroacenaphthylene)
CID 159039776
4-butan-2-ylbenzonitrile;2-cyanoethyl 2,2-dimethylbutanoate;4-(2-methylbutan-2-yl)benzonitrile
CID 160895652
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate
CID 90244525
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-(2-benzoyl-2-methylbutyl)-2,4,4-trimethylpentanedioate
CID 23391469
4-butan-2-ylphenol;2-(2,3-dihydro-1H-inden-2-yl)propan-2-yl 2,2-dimethylbutanoate;1,2-dimethyl-2,3-dihydro-1H-inden-4-ol
CID 159520538

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1-ethoxyethyl 4-(2-methylbutan-2-yl)benzoate;methane;molecular hydrogen;oxiran-2-ylmethyl 2,2-dimethylbutanoate?
The IUPAC name of butan-2-ylbenzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1-ethoxyethyl 4-(2-methylbutan-2-yl)benzoate;methane;molecular hydrogen;oxiran-2-ylmethyl 2,2-dimethylbutanoate (CID 161050991) is butan-2-ylbenzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1-ethoxyethyl 4-(2-methylbutan-2-yl)benzoate;methane;molecular hydrogen;oxiran-2-ylmethyl 2,2-dimethylbutanoate.
What is the SMILES notation for butan-2-ylbenzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1-ethoxyethyl 4-(2-methylbutan-2-yl)benzoate;methane;molecular hydrogen;oxiran-2-ylmethyl 2,2-dimethylbutanoate?
The canonical SMILES for butan-2-ylbenzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1-ethoxyethyl 4-(2-methylbutan-2-yl)benzoate;methane;molecular hydrogen;oxiran-2-ylmethyl 2,2-dimethylbutanoate is C.C.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OCC1CO1.CCC(C)c1ccccc1.CCOC(C)OC(=O)c1ccc(C(C)(C)CC)cc1.[H][H].[H][H].
What is the InChIKey of butan-2-ylbenzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1-ethoxyethyl 4-(2-methylbutan-2-yl)benzoate;methane;molecular hydrogen;oxiran-2-ylmethyl 2,2-dimethylbutanoate?
The InChIKey is UCDDIBVQEOLAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3.C14H14.C10H14.C9H16O3.2CH4.2H2/c1-6-16(4,5)14-10-8-13(9-11-14)15(17)19-12(3)18-7-2;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-3-9(2)10-7-5-4-6-8-10;1-4-9(2,3)8(10)12-6-7-5-11-7;;;;/h8-12H,6-7H2,1-5H3;3-10H,1-2H3;4-9H,3H2,1-2H3;7H,4-6H2,1-3H3;2*1H4;2*1H.
What are the key properties of butan-2-ylbenzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1-ethoxyethyl 4-(2-methylbutan-2-yl)benzoate;methane;molecular hydrogen;oxiran-2-ylmethyl 2,2-dimethylbutanoate?
butan-2-ylbenzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1-ethoxyethyl 4-(2-methylbutan-2-yl)benzoate;methane;molecular hydrogen;oxiran-2-ylmethyl 2,2-dimethylbutanoate has a molecular weight of 789.20 g/mol, XLogP of 14.30, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;1,2-dimethyl-1,2-dihydroacenaphthylene;1-ethoxyethyl 4-(2-methylbutan-2-yl)benzoate;methane;molecular hydrogen;oxiran-2-ylmethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 161050991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).