ethane;1-ethenyl-2-methylbenzene;(3E,5E)-2,2,3,6-tetramethylocta-3,5-diene

C23H38 — CID 155717440

IUPACethane;1-ethenyl-2-methylbenzene;(3E,5E)-2,2,3,6-tetramethylocta-3,5-diene
SMILESC=Cc1ccccc1C.CC.CC/C(C)=C/C=C(\C)C(C)(C)C
InChIInChI=1S/C12H22.C9H10.C2H6/c1-7-10(2)8-9-11(3)12(4,5)6;1-3-9-7-5-4-6-8(9)2;1-2/h8-9H,7H2,1-6H3;3-7H,1H2,2H3;1-2H3/b10-8+,11-9+;;
InChIKeyJZNYCXOBUMUJKI-SZNDJZPWSA-N
MW314.56 g/mol
LogP8.00
Rot. Bonds3

About ethane;1-ethenyl-2-methylbenzene;(3E,5E)-2,2,3,6-tetramethylocta-3,5-diene

ethane;1-ethenyl-2-methylbenzene;(3E,5E)-2,2,3,6-tetramethylocta-3,5-diene (PubChem CID 155717440) has the molecular formula C23H38 and a molecular weight of 314.56 g/mol. Its IUPAC name is ethane;1-ethenyl-2-methylbenzene;(3E,5E)-2,2,3,6-tetramethylocta-3,5-diene.

Molecular Properties

Compound Nameethane;1-ethenyl-2-methylbenzene;(3E,5E)-2,2,3,6-tetramethylocta-3,5-diene
PubChem CID155717440
Molecular FormulaC23H38
Molecular Weight314.56 g/mol
Exact Mass314.30
IUPAC Nameethane;1-ethenyl-2-methylbenzene;(3E,5E)-2,2,3,6-tetramethylocta-3,5-diene
SMILESC=Cc1ccccc1C.CC.CC/C(C)=C/C=C(\C)C(C)(C)C
InChIInChI=1S/C12H22.C9H10.C2H6/c1-7-10(2)8-9-11(3)12(4,5)6;1-3-9-7-5-4-6-8(9)2;1-2/h8-9H,7H2,1-6H3;3-7H,1H2,2H3;1-2H3/b10-8+,11-9+;;
InChIKeyJZNYCXOBUMUJKI-SZNDJZPWSA-N
XLogP8.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.56
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethenyl-2-methylbenzene;(3E,5E)-2,2,3,6-tetramethylocta-3,5-diene?
The IUPAC name of ethane;1-ethenyl-2-methylbenzene;(3E,5E)-2,2,3,6-tetramethylocta-3,5-diene (CID 155717440) is ethane;1-ethenyl-2-methylbenzene;(3E,5E)-2,2,3,6-tetramethylocta-3,5-diene.
What is the SMILES notation for ethane;1-ethenyl-2-methylbenzene;(3E,5E)-2,2,3,6-tetramethylocta-3,5-diene?
The canonical SMILES for ethane;1-ethenyl-2-methylbenzene;(3E,5E)-2,2,3,6-tetramethylocta-3,5-diene is C=Cc1ccccc1C.CC.CC/C(C)=C/C=C(\C)C(C)(C)C.
What is the InChIKey of ethane;1-ethenyl-2-methylbenzene;(3E,5E)-2,2,3,6-tetramethylocta-3,5-diene?
The InChIKey is JZNYCXOBUMUJKI-SZNDJZPWSA-N. The full InChI is InChI=1S/C12H22.C9H10.C2H6/c1-7-10(2)8-9-11(3)12(4,5)6;1-3-9-7-5-4-6-8(9)2;1-2/h8-9H,7H2,1-6H3;3-7H,1H2,2H3;1-2H3/b10-8+,11-9+;;.
What are the key properties of ethane;1-ethenyl-2-methylbenzene;(3E,5E)-2,2,3,6-tetramethylocta-3,5-diene?
ethane;1-ethenyl-2-methylbenzene;(3E,5E)-2,2,3,6-tetramethylocta-3,5-diene has a molecular weight of 314.56 g/mol, XLogP of 8.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethenyl-2-methylbenzene;(3E,5E)-2,2,3,6-tetramethylocta-3,5-diene is sourced from PubChem (CID 155717440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).