tert-butylbenzene;carbon dioxide;2-(3,3-dimethylbutan-2-yl)furan;3,3-dimethylbutylbenzene;2-(2,2-dimethyl-1-phenylpropyl)furan;2,2-dimethylpropylbenzene;bis(2-(2,2-dimethylpropyl)furan);1-(2,2-dimethylpropyl)-3-methylbenzene;bis(2-(2,2-dimethylpropyl)-5-methylfuran);2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)thiophene;methane;2,5,5-trimethylhexan-1-ol;2,5,5-trimethylhex-2-ene;(Z)-2,5,5-trimethylhex-2-en-1-ol;(E)-2,5,5-trimethylhex-2-en-1-ol

C175H313NO12S — CID 157269430

IUPACtert-butylbenzene;carbon dioxide;2-(3,3-dimethylbutan-2-yl)furan;3,3-dimethylbutylbenzene;2-(2,2-dimethyl-1-phenylpropyl)furan;2,2-dimethylpropylbenzene;bis(2-(2,2-dimethylpropyl)furan);1-(2,2-dimethylpropyl)-3-methylbenzene;bis(2-(2,2-dimethylpropyl)-5-methylfuran);2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)thiophene;methane;2,5,5-trimethylhexan-1-ol;2,5,5-trimethylhex-2-ene;(Z)-2,5,5-trimethylhex-2-en-1-ol;(E)-2,5,5-trimethylhex-2-en-1-ol
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C/C(=C/CC(C)(C)C)CO.C/C(=C\CC(C)(C)C)CO.CC(C)(C)C(c1ccccc1)c1ccco1.CC(C)(C)CCc1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccco1.CC(C)(C)Cc1ccco1.CC(C)(C)Cc1cccs1.CC(C)(C)Cc1ncco1.CC(C)(C)c1ccccc1.CC(C)=CCC(C)(C)C.CC(CO)CCC(C)(C)C.CC(c1ccco1)C(C)(C)C.Cc1ccc(CC(C)(C)C)o1.Cc1ccc(CC(C)(C)C)o1.Cc1cccc(CC(C)(C)C)c1.O=C=O
InChIInChI=1S/C15H18O.2C12H18.C11H16.3C10H16O.C10H14.2C9H14O.C9H20O.2C9H18O.C9H14S.C9H18.C8H13NO.CO2.13CH4/c1-15(2,3)14(13-10-7-11-16-13)12-8-5-4-6-9-12;1-10-6-5-7-11(8-10)9-12(2,3)4;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)9-10-7-5-4-6-8-10;2*1-8-5-6-9(11-8)7-10(2,3)4;1-8(10(2,3)4)9-6-5-7-11-9;1-10(2,3)9-7-5-4-6-8-9;2*1-9(2,3)7-8-5-4-6-10-8;3*1-8(7-10)5-6-9(2,3)4;1-9(2,3)7-8-5-4-6-10-8;1-8(2)6-7-9(3,4)5;1-8(2,3)6-7-9-4-5-10-7;2-1-3;;;;;;;;;;;;;/h4-11,14H,1-3H3;5-8H,9H2,1-4H3;4-8H,9-10H2,1-3H3;4-8H,9H2,1-3H3;2*5-6H,7H2,1-4H3;5-8H,1-4H3;4-8H,1-3H3;2*4-6H,7H2,1-3H3;8,10H,5-7H2,1-4H3;2*5,10H,6-7H2,1-4H3;4-6H,7H2,1-3H3;6H,7H2,1-5H3;4-5H,6H2,1-3H3;;13*1H4/b;;;;;;;;;;;8-5+;8-5-;;;;;;;;;;;;;;;;;
InChIKeyAYJCYGFIGCWHIS-LALUMTAOSA-N
MW2655.49 g/mol
LogP57.32
Rot. Bonds21

About tert-butylbenzene;carbon dioxide;2-(3,3-dimethylbutan-2-yl)furan;3,3-dimethylbutylbenzene;2-(2,2-dimethyl-1-phenylpropyl)furan;2,2-dimethylpropylbenzene;bis(2-(2,2-dimethylpropyl)furan);1-(2,2-dimethylpropyl)-3-methylbenzene;bis(2-(2,2-dimethylpropyl)-5-methylfuran);2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)thiophene;methane;2,5,5-trimethylhexan-1-ol;2,5,5-trimethylhex-2-ene;(Z)-2,5,5-trimethylhex-2-en-1-ol;(E)-2,5,5-trimethylhex-2-en-1-ol

tert-butylbenzene;carbon dioxide;2-(3,3-dimethylbutan-2-yl)furan;3,3-dimethylbutylbenzene;2-(2,2-dimethyl-1-phenylpropyl)furan;2,2-dimethylpropylbenzene;bis(2-(2,2-dimethylpropyl)furan);1-(2,2-dimethylpropyl)-3-methylbenzene;bis(2-(2,2-dimethylpropyl)-5-methylfuran);2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)thiophene;methane;2,5,5-trimethylhexan-1-ol;2,5,5-trimethylhex-2-ene;(Z)-2,5,5-trimethylhex-2-en-1-ol;(E)-2,5,5-trimethylhex-2-en-1-ol (PubChem CID 157269430) has the molecular formula C175H313NO12S and a molecular weight of 2655.49 g/mol. Its IUPAC name is tert-butylbenzene;carbon dioxide;2-(3,3-dimethylbutan-2-yl)furan;3,3-dimethylbutylbenzene;2-(2,2-dimethyl-1-phenylpropyl)furan;2,2-dimethylpropylbenzene;bis(2-(2,2-dimethylpropyl)furan);1-(2,2-dimethylpropyl)-3-methylbenzene;bis(2-(2,2-dimethylpropyl)-5-methylfuran);2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)thiophene;methane;2,5,5-trimethylhexan-1-ol;2,5,5-trimethylhex-2-ene;(Z)-2,5,5-trimethylhex-2-en-1-ol;(E)-2,5,5-trimethylhex-2-en-1-ol.

Molecular Properties

Compound Nametert-butylbenzene;carbon dioxide;2-(3,3-dimethylbutan-2-yl)furan;3,3-dimethylbutylbenzene;2-(2,2-dimethyl-1-phenylpropyl)furan;2,2-dimethylpropylbenzene;bis(2-(2,2-dimethylpropyl)furan);1-(2,2-dimethylpropyl)-3-methylbenzene;bis(2-(2,2-dimethylpropyl)-5-methylfuran);2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)thiophene;methane;2,5,5-trimethylhexan-1-ol;2,5,5-trimethylhex-2-ene;(Z)-2,5,5-trimethylhex-2-en-1-ol;(E)-2,5,5-trimethylhex-2-en-1-ol
PubChem CID157269430
Molecular FormulaC175H313NO12S
Molecular Weight2655.49 g/mol
Exact Mass2653.36
IUPAC Nametert-butylbenzene;carbon dioxide;2-(3,3-dimethylbutan-2-yl)furan;3,3-dimethylbutylbenzene;2-(2,2-dimethyl-1-phenylpropyl)furan;2,2-dimethylpropylbenzene;bis(2-(2,2-dimethylpropyl)furan);1-(2,2-dimethylpropyl)-3-methylbenzene;bis(2-(2,2-dimethylpropyl)-5-methylfuran);2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)thiophene;methane;2,5,5-trimethylhexan-1-ol;2,5,5-trimethylhex-2-ene;(Z)-2,5,5-trimethylhex-2-en-1-ol;(E)-2,5,5-trimethylhex-2-en-1-ol
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C/C(=C/CC(C)(C)C)CO.C/C(=C\CC(C)(C)C)CO.CC(C)(C)C(c1ccccc1)c1ccco1.CC(C)(C)CCc1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccco1.CC(C)(C)Cc1ccco1.CC(C)(C)Cc1cccs1.CC(C)(C)Cc1ncco1.CC(C)(C)c1ccccc1.CC(C)=CCC(C)(C)C.CC(CO)CCC(C)(C)C.CC(c1ccco1)C(C)(C)C.Cc1ccc(CC(C)(C)C)o1.Cc1ccc(CC(C)(C)C)o1.Cc1cccc(CC(C)(C)C)c1.O=C=O
InChIInChI=1S/C15H18O.2C12H18.C11H16.3C10H16O.C10H14.2C9H14O.C9H20O.2C9H18O.C9H14S.C9H18.C8H13NO.CO2.13CH4/c1-15(2,3)14(13-10-7-11-16-13)12-8-5-4-6-9-12;1-10-6-5-7-11(8-10)9-12(2,3)4;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)9-10-7-5-4-6-8-10;2*1-8-5-6-9(11-8)7-10(2,3)4;1-8(10(2,3)4)9-6-5-7-11-9;1-10(2,3)9-7-5-4-6-8-9;2*1-9(2,3)7-8-5-4-6-10-8;3*1-8(7-10)5-6-9(2,3)4;1-9(2,3)7-8-5-4-6-10-8;1-8(2)6-7-9(3,4)5;1-8(2,3)6-7-9-4-5-10-7;2-1-3;;;;;;;;;;;;;/h4-11,14H,1-3H3;5-8H,9H2,1-4H3;4-8H,9-10H2,1-3H3;4-8H,9H2,1-3H3;2*5-6H,7H2,1-4H3;5-8H,1-4H3;4-8H,1-3H3;2*4-6H,7H2,1-3H3;8,10H,5-7H2,1-4H3;2*5,10H,6-7H2,1-4H3;4-6H,7H2,1-3H3;6H,7H2,1-5H3;4-5H,6H2,1-3H3;;13*1H4/b;;;;;;;;;;;8-5+;8-5-;;;;;;;;;;;;;;;;;
InChIKeyAYJCYGFIGCWHIS-LALUMTAOSA-N
XLogP57.32
TPSA199.70 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002655.49
LogP ≤ 557.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butylbenzene;carbon dioxide;2-(3,3-dimethylbutan-2-yl)furan;3,3-dimethylbutylbenzene;2-(2,2-dimethyl-1-phenylpropyl)furan;2,2-dimethylpropylbenzene;bis(2-(2,2-dimethylpropyl)furan);1-(2,2-dimethylpropyl)-3-methylbenzene;bis(2-(2,2-dimethylpropyl)-5-methylfuran);2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)thiophene;methane;2,5,5-trimethylhexan-1-ol;2,5,5-trimethylhex-2-ene;(Z)-2,5,5-trimethylhex-2-en-1-ol;(E)-2,5,5-trimethylhex-2-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;carbon dioxide;2-(3,3-dimethylbutan-2-yl)furan;3,3-dimethylbutylbenzene;2-(2,2-dimethyl-1-phenylpropyl)furan;2,2-dimethylpropylbenzene;bis(2-(2,2-dimethylpropyl)furan);1-(2,2-dimethylpropyl)-3-methylbenzene;bis(2-(2,2-dimethylpropyl)-5-methylfuran);2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)thiophene;methane;2,5,5-trimethylhexan-1-ol;2,5,5-trimethylhex-2-ene;(Z)-2,5,5-trimethylhex-2-en-1-ol;(E)-2,5,5-trimethylhex-2-en-1-ol?
The IUPAC name of tert-butylbenzene;carbon dioxide;2-(3,3-dimethylbutan-2-yl)furan;3,3-dimethylbutylbenzene;2-(2,2-dimethyl-1-phenylpropyl)furan;2,2-dimethylpropylbenzene;bis(2-(2,2-dimethylpropyl)furan);1-(2,2-dimethylpropyl)-3-methylbenzene;bis(2-(2,2-dimethylpropyl)-5-methylfuran);2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)thiophene;methane;2,5,5-trimethylhexan-1-ol;2,5,5-trimethylhex-2-ene;(Z)-2,5,5-trimethylhex-2-en-1-ol;(E)-2,5,5-trimethylhex-2-en-1-ol (CID 157269430) is tert-butylbenzene;carbon dioxide;2-(3,3-dimethylbutan-2-yl)furan;3,3-dimethylbutylbenzene;2-(2,2-dimethyl-1-phenylpropyl)furan;2,2-dimethylpropylbenzene;bis(2-(2,2-dimethylpropyl)furan);1-(2,2-dimethylpropyl)-3-methylbenzene;bis(2-(2,2-dimethylpropyl)-5-methylfuran);2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)thiophene;methane;2,5,5-trimethylhexan-1-ol;2,5,5-trimethylhex-2-ene;(Z)-2,5,5-trimethylhex-2-en-1-ol;(E)-2,5,5-trimethylhex-2-en-1-ol.
What is the SMILES notation for tert-butylbenzene;carbon dioxide;2-(3,3-dimethylbutan-2-yl)furan;3,3-dimethylbutylbenzene;2-(2,2-dimethyl-1-phenylpropyl)furan;2,2-dimethylpropylbenzene;bis(2-(2,2-dimethylpropyl)furan);1-(2,2-dimethylpropyl)-3-methylbenzene;bis(2-(2,2-dimethylpropyl)-5-methylfuran);2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)thiophene;methane;2,5,5-trimethylhexan-1-ol;2,5,5-trimethylhex-2-ene;(Z)-2,5,5-trimethylhex-2-en-1-ol;(E)-2,5,5-trimethylhex-2-en-1-ol?
The canonical SMILES for tert-butylbenzene;carbon dioxide;2-(3,3-dimethylbutan-2-yl)furan;3,3-dimethylbutylbenzene;2-(2,2-dimethyl-1-phenylpropyl)furan;2,2-dimethylpropylbenzene;bis(2-(2,2-dimethylpropyl)furan);1-(2,2-dimethylpropyl)-3-methylbenzene;bis(2-(2,2-dimethylpropyl)-5-methylfuran);2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)thiophene;methane;2,5,5-trimethylhexan-1-ol;2,5,5-trimethylhex-2-ene;(Z)-2,5,5-trimethylhex-2-en-1-ol;(E)-2,5,5-trimethylhex-2-en-1-ol is C.C.C.C.C.C.C.C.C.C.C.C.C.C/C(=C/CC(C)(C)C)CO.C/C(=C\CC(C)(C)C)CO.CC(C)(C)C(c1ccccc1)c1ccco1.CC(C)(C)CCc1ccccc1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccco1.CC(C)(C)Cc1ccco1.CC(C)(C)Cc1cccs1.CC(C)(C)Cc1ncco1.CC(C)(C)c1ccccc1.CC(C)=CCC(C)(C)C.CC(CO)CCC(C)(C)C.CC(c1ccco1)C(C)(C)C.Cc1ccc(CC(C)(C)C)o1.Cc1ccc(CC(C)(C)C)o1.Cc1cccc(CC(C)(C)C)c1.O=C=O.
What is the InChIKey of tert-butylbenzene;carbon dioxide;2-(3,3-dimethylbutan-2-yl)furan;3,3-dimethylbutylbenzene;2-(2,2-dimethyl-1-phenylpropyl)furan;2,2-dimethylpropylbenzene;bis(2-(2,2-dimethylpropyl)furan);1-(2,2-dimethylpropyl)-3-methylbenzene;bis(2-(2,2-dimethylpropyl)-5-methylfuran);2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)thiophene;methane;2,5,5-trimethylhexan-1-ol;2,5,5-trimethylhex-2-ene;(Z)-2,5,5-trimethylhex-2-en-1-ol;(E)-2,5,5-trimethylhex-2-en-1-ol?
The InChIKey is AYJCYGFIGCWHIS-LALUMTAOSA-N. The full InChI is InChI=1S/C15H18O.2C12H18.C11H16.3C10H16O.C10H14.2C9H14O.C9H20O.2C9H18O.C9H14S.C9H18.C8H13NO.CO2.13CH4/c1-15(2,3)14(13-10-7-11-16-13)12-8-5-4-6-9-12;1-10-6-5-7-11(8-10)9-12(2,3)4;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)9-10-7-5-4-6-8-10;2*1-8-5-6-9(11-8)7-10(2,3)4;1-8(10(2,3)4)9-6-5-7-11-9;1-10(2,3)9-7-5-4-6-8-9;2*1-9(2,3)7-8-5-4-6-10-8;3*1-8(7-10)5-6-9(2,3)4;1-9(2,3)7-8-5-4-6-10-8;1-8(2)6-7-9(3,4)5;1-8(2,3)6-7-9-4-5-10-7;2-1-3;;;;;;;;;;;;;/h4-11,14H,1-3H3;5-8H,9H2,1-4H3;4-8H,9-10H2,1-3H3;4-8H,9H2,1-3H3;2*5-6H,7H2,1-4H3;5-8H,1-4H3;4-8H,1-3H3;2*4-6H,7H2,1-3H3;8,10H,5-7H2,1-4H3;2*5,10H,6-7H2,1-4H3;4-6H,7H2,1-3H3;6H,7H2,1-5H3;4-5H,6H2,1-3H3;;13*1H4/b;;;;;;;;;;;8-5+;8-5-;;;;;;;;;;;;;;;;;.
What are the key properties of tert-butylbenzene;carbon dioxide;2-(3,3-dimethylbutan-2-yl)furan;3,3-dimethylbutylbenzene;2-(2,2-dimethyl-1-phenylpropyl)furan;2,2-dimethylpropylbenzene;bis(2-(2,2-dimethylpropyl)furan);1-(2,2-dimethylpropyl)-3-methylbenzene;bis(2-(2,2-dimethylpropyl)-5-methylfuran);2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)thiophene;methane;2,5,5-trimethylhexan-1-ol;2,5,5-trimethylhex-2-ene;(Z)-2,5,5-trimethylhex-2-en-1-ol;(E)-2,5,5-trimethylhex-2-en-1-ol?
tert-butylbenzene;carbon dioxide;2-(3,3-dimethylbutan-2-yl)furan;3,3-dimethylbutylbenzene;2-(2,2-dimethyl-1-phenylpropyl)furan;2,2-dimethylpropylbenzene;bis(2-(2,2-dimethylpropyl)furan);1-(2,2-dimethylpropyl)-3-methylbenzene;bis(2-(2,2-dimethylpropyl)-5-methylfuran);2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)thiophene;methane;2,5,5-trimethylhexan-1-ol;2,5,5-trimethylhex-2-ene;(Z)-2,5,5-trimethylhex-2-en-1-ol;(E)-2,5,5-trimethylhex-2-en-1-ol has a molecular weight of 2655.49 g/mol, XLogP of 57.32, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;carbon dioxide;2-(3,3-dimethylbutan-2-yl)furan;3,3-dimethylbutylbenzene;2-(2,2-dimethyl-1-phenylpropyl)furan;2,2-dimethylpropylbenzene;bis(2-(2,2-dimethylpropyl)furan);1-(2,2-dimethylpropyl)-3-methylbenzene;bis(2-(2,2-dimethylpropyl)-5-methylfuran);2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)thiophene;methane;2,5,5-trimethylhexan-1-ol;2,5,5-trimethylhex-2-ene;(Z)-2,5,5-trimethylhex-2-en-1-ol;(E)-2,5,5-trimethylhex-2-en-1-ol is sourced from PubChem (CID 157269430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).