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);2-(2,2-dimethylpropyl)-5-methylfuran;2-(2,2-dimethylpropyl)-1,3-oxazole;3-(2,2-dimethylpropyl)phenol;2-(2,2-dimethylpropyl)thiophene;2-(2,2-dimethylpropyl)-5-(trifluoromethyl)furan;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

C161H256F3NO13S — CID 157056127

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);2-(2,2-dimethylpropyl)-5-methylfuran;2-(2,2-dimethylpropyl)-1,3-oxazole;3-(2,2-dimethylpropyl)phenol;2-(2,2-dimethylpropyl)thiophene;2-(2,2-dimethylpropyl)-5-(trifluoromethyl)furan;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/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)Cc1ccc(C(F)(F)F)o1.CC(C)(C)Cc1cccc(O)c1.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.O=C=O
InChIInChI=1S/C15H18O.C12H18.C11H16O.C11H16.C10H13F3O.2C10H16O.C10H14.2C9H14O.C9H20O.2C9H18O.C9H14S.C9H18.C8H13NO.CO2/c1-15(2,3)14(13-10-7-11-16-13)12-8-5-4-6-9-12;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)8-9-5-4-6-10(12)7-9;1-11(2,3)9-10-7-5-4-6-8-10;1-9(2,3)6-7-4-5-8(14-7)10(11,12)13;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;4-8H,9-10H2,1-3H3;4-7,12H,8H2,1-3H3;4-8H,9H2,1-3H3;4-5H,6H2,1-3H3;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;/b;;;;;;;;;;;8-5+;8-5-;;;;
InChIKeyAATVJBHSKREWBD-NJQRDLNVSA-N
MW2502.87 g/mol
LogP49.16
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);2-(2,2-dimethylpropyl)-5-methylfuran;2-(2,2-dimethylpropyl)-1,3-oxazole;3-(2,2-dimethylpropyl)phenol;2-(2,2-dimethylpropyl)thiophene;2-(2,2-dimethylpropyl)-5-(trifluoromethyl)furan;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);2-(2,2-dimethylpropyl)-5-methylfuran;2-(2,2-dimethylpropyl)-1,3-oxazole;3-(2,2-dimethylpropyl)phenol;2-(2,2-dimethylpropyl)thiophene;2-(2,2-dimethylpropyl)-5-(trifluoromethyl)furan;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 157056127) has the molecular formula C161H256F3NO13S and a molecular weight of 2502.87 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);2-(2,2-dimethylpropyl)-5-methylfuran;2-(2,2-dimethylpropyl)-1,3-oxazole;3-(2,2-dimethylpropyl)phenol;2-(2,2-dimethylpropyl)thiophene;2-(2,2-dimethylpropyl)-5-(trifluoromethyl)furan;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);2-(2,2-dimethylpropyl)-5-methylfuran;2-(2,2-dimethylpropyl)-1,3-oxazole;3-(2,2-dimethylpropyl)phenol;2-(2,2-dimethylpropyl)thiophene;2-(2,2-dimethylpropyl)-5-(trifluoromethyl)furan;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 CID157056127
Molecular FormulaC161H256F3NO13S
Molecular Weight2502.87 g/mol
Exact Mass2500.91
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);2-(2,2-dimethylpropyl)-5-methylfuran;2-(2,2-dimethylpropyl)-1,3-oxazole;3-(2,2-dimethylpropyl)phenol;2-(2,2-dimethylpropyl)thiophene;2-(2,2-dimethylpropyl)-5-(trifluoromethyl)furan;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/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)Cc1ccc(C(F)(F)F)o1.CC(C)(C)Cc1cccc(O)c1.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.O=C=O
InChIInChI=1S/C15H18O.C12H18.C11H16O.C11H16.C10H13F3O.2C10H16O.C10H14.2C9H14O.C9H20O.2C9H18O.C9H14S.C9H18.C8H13NO.CO2/c1-15(2,3)14(13-10-7-11-16-13)12-8-5-4-6-9-12;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)8-9-5-4-6-10(12)7-9;1-11(2,3)9-10-7-5-4-6-8-10;1-9(2,3)6-7-4-5-8(14-7)10(11,12)13;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;4-8H,9-10H2,1-3H3;4-7,12H,8H2,1-3H3;4-8H,9H2,1-3H3;4-5H,6H2,1-3H3;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;/b;;;;;;;;;;;8-5+;8-5-;;;;
InChIKeyAATVJBHSKREWBD-NJQRDLNVSA-N
XLogP49.16
TPSA219.93 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002502.87
LogP ≤ 549.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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);2-(2,2-dimethylpropyl)-5-methylfuran;2-(2,2-dimethylpropyl)-1,3-oxazole;3-(2,2-dimethylpropyl)phenol;2-(2,2-dimethylpropyl)thiophene;2-(2,2-dimethylpropyl)-5-(trifluoromethyl)furan;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);2-(2,2-dimethylpropyl)-5-methylfuran;2-(2,2-dimethylpropyl)-1,3-oxazole;3-(2,2-dimethylpropyl)phenol;2-(2,2-dimethylpropyl)thiophene;2-(2,2-dimethylpropyl)-5-(trifluoromethyl)furan;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);2-(2,2-dimethylpropyl)-5-methylfuran;2-(2,2-dimethylpropyl)-1,3-oxazole;3-(2,2-dimethylpropyl)phenol;2-(2,2-dimethylpropyl)thiophene;2-(2,2-dimethylpropyl)-5-(trifluoromethyl)furan;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 157056127) 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);2-(2,2-dimethylpropyl)-5-methylfuran;2-(2,2-dimethylpropyl)-1,3-oxazole;3-(2,2-dimethylpropyl)phenol;2-(2,2-dimethylpropyl)thiophene;2-(2,2-dimethylpropyl)-5-(trifluoromethyl)furan;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);2-(2,2-dimethylpropyl)-5-methylfuran;2-(2,2-dimethylpropyl)-1,3-oxazole;3-(2,2-dimethylpropyl)phenol;2-(2,2-dimethylpropyl)thiophene;2-(2,2-dimethylpropyl)-5-(trifluoromethyl)furan;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);2-(2,2-dimethylpropyl)-5-methylfuran;2-(2,2-dimethylpropyl)-1,3-oxazole;3-(2,2-dimethylpropyl)phenol;2-(2,2-dimethylpropyl)thiophene;2-(2,2-dimethylpropyl)-5-(trifluoromethyl)furan;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/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)Cc1ccc(C(F)(F)F)o1.CC(C)(C)Cc1cccc(O)c1.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.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);2-(2,2-dimethylpropyl)-5-methylfuran;2-(2,2-dimethylpropyl)-1,3-oxazole;3-(2,2-dimethylpropyl)phenol;2-(2,2-dimethylpropyl)thiophene;2-(2,2-dimethylpropyl)-5-(trifluoromethyl)furan;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 AATVJBHSKREWBD-NJQRDLNVSA-N. The full InChI is InChI=1S/C15H18O.C12H18.C11H16O.C11H16.C10H13F3O.2C10H16O.C10H14.2C9H14O.C9H20O.2C9H18O.C9H14S.C9H18.C8H13NO.CO2/c1-15(2,3)14(13-10-7-11-16-13)12-8-5-4-6-9-12;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)8-9-5-4-6-10(12)7-9;1-11(2,3)9-10-7-5-4-6-8-10;1-9(2,3)6-7-4-5-8(14-7)10(11,12)13;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;4-8H,9-10H2,1-3H3;4-7,12H,8H2,1-3H3;4-8H,9H2,1-3H3;4-5H,6H2,1-3H3;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;/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);2-(2,2-dimethylpropyl)-5-methylfuran;2-(2,2-dimethylpropyl)-1,3-oxazole;3-(2,2-dimethylpropyl)phenol;2-(2,2-dimethylpropyl)thiophene;2-(2,2-dimethylpropyl)-5-(trifluoromethyl)furan;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);2-(2,2-dimethylpropyl)-5-methylfuran;2-(2,2-dimethylpropyl)-1,3-oxazole;3-(2,2-dimethylpropyl)phenol;2-(2,2-dimethylpropyl)thiophene;2-(2,2-dimethylpropyl)-5-(trifluoromethyl)furan;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 2502.87 g/mol, XLogP of 49.16, 21 rotatable bonds, 4 hydrogen bond donors, and 15 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);2-(2,2-dimethylpropyl)-5-methylfuran;2-(2,2-dimethylpropyl)-1,3-oxazole;3-(2,2-dimethylpropyl)phenol;2-(2,2-dimethylpropyl)thiophene;2-(2,2-dimethylpropyl)-5-(trifluoromethyl)furan;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 157056127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).